Molecule SMILES: CC(C=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.92703, 1.54416, 1.33136
Dipole moment mu (Debye): 3.3481
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1007.4641
Zero-point vibrational energy (Hartree): 0.150797
Internal energy at 0 K (Hartree): -384.933577
Internal energy at 298.15 K (Hartree): -384.924554
Enthalpy at 298.15 K (Hartree): -384.923609
Free energy at 298.15 K (Hartree): -384.96757
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1707.4877570131
Atomization energy at 298.15 K (kcal/mol): -1717.823457752
Atomization enthalpy at 298.15 K (kcal/mol): -1727.899369765
Atomization free energy at 298.15 K (kcal/mol): -1588.434867006