Molecule SMILES: CCCCN=COC=O
Rotational constants A, B, C (GHz): 7.70708, 0.47806, 0.45649
Dipole moment mu (Debye): 4.4478
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 2352.6117
Zero-point vibrational energy (Hartree): 0.168255
Internal energy at 0 K (Hartree): -440.311105
Internal energy at 298.15 K (Hartree): -440.300518
Enthalpy at 298.15 K (Hartree): -440.299573
Free energy at 298.15 K (Hartree): -440.348233
Heat capacity at 298.15 K (cal/mol K): 35.838
Atomization energy at 0 K (kcal/mol): -1891.595132559
Atomization energy at 298.15 K (kcal/mol): -1902.7265147101
Atomization enthalpy at 298.15 K (kcal/mol): -1913.9877912241
Atomization free energy at 298.15 K (kcal/mol): -1758.388777057