Molecule SMILES: CC1OC1CCC=O
Rotational constants A, B, C (GHz): 5.931, 0.82063, 0.77687
Dipole moment mu (Debye): 3.0771
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1450.4899
Zero-point vibrational energy (Hartree): 0.151079
Internal energy at 0 K (Hartree): -384.933736
Internal energy at 298.15 K (Hartree): -384.924656
Enthalpy at 298.15 K (Hartree): -384.923711
Free energy at 298.15 K (Hartree): -384.96881
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1707.5875309441
Atomization energy at 298.15 K (kcal/mol): -1717.88746367
Atomization enthalpy at 298.15 K (kcal/mol): -1727.963375683
Atomization free energy at 298.15 K (kcal/mol): -1589.212978166