Molecule SMILES: CCC1=CCCC1CO
Rotational constants A, B, C (GHz): 1.92235, 1.29775, 0.89801
Dipole moment mu (Debye): 1.3638
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1412.4818
Zero-point vibrational energy (Hartree): 0.205754
Internal energy at 0 K (Hartree): -388.30794
Internal energy at 298.15 K (Hartree): -388.297863
Enthalpy at 298.15 K (Hartree): -388.296919
Free energy at 298.15 K (Hartree): -388.34368
Heat capacity at 298.15 K (cal/mol K): 36.98
Atomization energy at 0 K (kcal/mol): -2174.546470767
Atomization energy at 298.15 K (kcal/mol): -2188.6647957581
Atomization enthalpy at 298.15 K (kcal/mol): -2201.705687796
Atomization free energy at 298.15 K (kcal/mol): -2020.9768207061