Molecule SMILES: CC1=C(C=O)C2CC2C1
Rotational constants A, B, C (GHz): 2.1562, 1.6624, 1.02156
Dipole moment mu (Debye): 3.7652
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1184.8305
Zero-point vibrational energy (Hartree): 0.159228
Internal energy at 0 K (Hartree): -385.913643
Internal energy at 298.15 K (Hartree): -385.905261
Enthalpy at 298.15 K (Hartree): -385.904317
Free energy at 298.15 K (Hartree): -385.946558
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1927.806794422
Atomization energy at 298.15 K (kcal/mol): -1939.4345361921
Atomization enthalpy at 298.15 K (kcal/mol): -1950.10344421
Atomization free energy at 298.15 K (kcal/mol): -1799.20635498