Molecule SMILES: CC1=CCCOC1C=O
Rotational constants A, B, C (GHz): 2.14394, 1.59821, 1.03945
Dipole moment mu (Debye): 3.5966
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1187.7098
Zero-point vibrational energy (Hartree): 0.158292
Internal energy at 0 K (Hartree): -423.039723
Internal energy at 298.15 K (Hartree): -423.030937
Enthalpy at 298.15 K (Hartree): -423.029993
Free energy at 298.15 K (Hartree): -423.073618
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1870.2472763791
Atomization energy at 298.15 K (kcal/mol): -1881.6208770041
Atomization enthalpy at 298.15 K (kcal/mol): -1892.289785022
Atomization free energy at 298.15 K (kcal/mol): -1742.0057720851