Molecule SMILES: CC(C=O)C1(C)CCC1
Rotational constants A, B, C (GHz): 2.2614, 1.26829, 1.05488
Dipole moment mu (Debye): 2.5991
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1287.5754
Zero-point vibrational energy (Hartree): 0.20379
Internal energy at 0 K (Hartree): -388.296477
Internal energy at 298.15 K (Hartree): -388.286336
Enthalpy at 298.15 K (Hartree): -388.285392
Free energy at 298.15 K (Hartree): -388.331721
Heat capacity at 298.15 K (cal/mol K): 37.751
Atomization energy at 0 K (kcal/mol): -2167.3533351
Atomization energy at 298.15 K (kcal/mol): -2181.431499515
Atomization enthalpy at 298.15 K (kcal/mol): -2194.472391553
Atomization free energy at 298.15 K (kcal/mol): -2013.472440575