Molecule SMILES: N=C1CC(CCC#N)O1
Rotational constants A, B, C (GHz): 5.31536, 0.68711, 0.65837
Dipole moment mu (Debye): 3.1833
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1651.1209
Zero-point vibrational energy (Hartree): 0.136072
Internal energy at 0 K (Hartree): -418.027798
Internal energy at 298.15 K (Hartree): -418.019108
Enthalpy at 298.15 K (Hartree): -418.018164
Free energy at 298.15 K (Hartree): -418.062334
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1702.2317416291
Atomization energy at 298.15 K (kcal/mol): -1711.8878501211
Atomization enthalpy at 298.15 K (kcal/mol): -1721.370766129
Atomization free energy at 298.15 K (kcal/mol): -1587.4032422101