Molecule SMILES: CC(CC1(O)CC1)C=O
Rotational constants A, B, C (GHz): 3.15548, 0.86354, 0.81735
Dipole moment mu (Debye): 3.121
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1494.2835
Zero-point vibrational energy (Hartree): 0.17911
Internal energy at 0 K (Hartree): -424.220456
Internal energy at 298.15 K (Hartree): -424.210085
Enthalpy at 298.15 K (Hartree): -424.209141
Free energy at 298.15 K (Hartree): -424.256799
Heat capacity at 298.15 K (cal/mol K): 37.598
Atomization energy at 0 K (kcal/mol): -1983.3162405621
Atomization energy at 298.15 K (kcal/mol): -1995.47234491
Atomization enthalpy at 298.15 K (kcal/mol): -2007.327244938
Atomization free energy at 298.15 K (kcal/mol): -1843.239916528