Molecule SMILES: CC1=CCCC1OC=O
Rotational constants A, B, C (GHz): 2.94875, 1.07924, 0.83033
Dipole moment mu (Debye): 4.095
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1378.5409
Zero-point vibrational energy (Hartree): 0.158499
Internal energy at 0 K (Hartree): -423.072311
Internal energy at 298.15 K (Hartree): -423.063204
Enthalpy at 298.15 K (Hartree): -423.06226
Free energy at 298.15 K (Hartree): -423.107178
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1890.6965396711
Atomization energy at 298.15 K (kcal/mol): -1901.8687099071
Atomization enthalpy at 298.15 K (kcal/mol): -1912.537617925
Atomization free energy at 298.15 K (kcal/mol): -1763.064974125