Molecule SMILES: COC1C=CCC1O
Rotational constants A, B, C (GHz): 3.61725, 1.74793, 1.34242
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 951.072
Zero-point vibrational energy (Hartree): 0.15382
Internal energy at 0 K (Hartree): -384.936246
Internal energy at 298.15 K (Hartree): -384.928224
Enthalpy at 298.15 K (Hartree): -384.92728
Free energy at 298.15 K (Hartree): -384.968836
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1709.162578534
Atomization energy at 298.15 K (kcal/mol): -1720.1264157821
Atomization enthalpy at 298.15 K (kcal/mol): -1730.202955304
Atomization free energy at 298.15 K (kcal/mol): -1589.2292934001