Molecule SMILES: CC1=CCC(CO)C1
Rotational constants A, B, C (GHz): 4.48343, 1.21681, 1.0915
Dipole moment mu (Debye): 1.4037
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1155.0488
Zero-point vibrational energy (Hartree): 0.17716
Internal energy at 0 K (Hartree): -349.022113
Internal energy at 298.15 K (Hartree): -349.013485
Enthalpy at 298.15 K (Hartree): -349.012541
Free energy at 298.15 K (Hartree): -349.05528
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1899.378126686
Atomization energy at 298.15 K (kcal/mol): -1911.7394264771
Atomization enthalpy at 298.15 K (kcal/mol): -1923.001958009
Atomization free energy at 298.15 K (kcal/mol): -1766.691976145