Molecule SMILES: CC1(CCC=O)CO1
Rotational constants A, B, C (GHz): 4.95221, 0.95253, 0.88241
Dipole moment mu (Debye): 2.8503
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1305.7302
Zero-point vibrational energy (Hartree): 0.150804
Internal energy at 0 K (Hartree): -384.934233
Internal energy at 298.15 K (Hartree): -384.925216
Enthalpy at 298.15 K (Hartree): -384.924272
Free energy at 298.15 K (Hartree): -384.968995
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1707.8994029171
Atomization energy at 298.15 K (kcal/mol): -1718.23886871
Atomization enthalpy at 298.15 K (kcal/mol): -1728.315408232
Atomization free energy at 298.15 K (kcal/mol): -1589.3290673311