Molecule SMILES: CCCCNC(=N)C=O
Rotational constants A, B, C (GHz): 6.53069, 0.50699, 0.47741
Dipole moment mu (Debye): 3.9262
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 2280.8267
Zero-point vibrational energy (Hartree): 0.180668
Internal energy at 0 K (Hartree): -420.426667
Internal energy at 298.15 K (Hartree): -420.415771
Enthalpy at 298.15 K (Hartree): -420.414827
Free energy at 298.15 K (Hartree): -420.464449
Heat capacity at 298.15 K (cal/mol K): 37.485
Atomization energy at 0 K (kcal/mol): -1951.840389122
Atomization energy at 298.15 K (kcal/mol): -1963.6664237361
Atomization enthalpy at 298.15 K (kcal/mol): -1975.521323764
Atomization free energy at 298.15 K (kcal/mol): -1812.306860373