Molecule SMILES: CC1=C(C(=O)CC1=O)C
Rotational constants A, B, C (GHz): 2.3606, 1.59621, 0.9693
Dipole moment mu (Debye): 2.4023
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0797
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1179.0783
Zero-point vibrational energy (Hartree): 0.133687
Internal energy at 0 K (Hartree): -421.904227
Internal energy at 298.15 K (Hartree): -421.894789
Enthalpy at 298.15 K (Hartree): -421.893845
Free energy at 298.15 K (Hartree): -421.941642
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1785.5649368291
Atomization energy at 298.15 K (kcal/mol): -1794.7522960981
Atomization enthalpy at 298.15 K (kcal/mol): -1804.235212106
Atomization free energy at 298.15 K (kcal/mol): -1672.9032259871