Molecule SMILES: ON=C(C1CC1)C1CN1
Rotational constants A, B, C (GHz): 1.93478, 1.53631, 0.96967
Dipole moment mu (Debye): 1.5861
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1248.1666
Zero-point vibrational energy (Hartree): 0.159222
Internal energy at 0 K (Hartree): -419.118491
Internal energy at 298.15 K (Hartree): -419.109475
Enthalpy at 298.15 K (Hartree): -419.108531
Free energy at 298.15 K (Hartree): -419.153173
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1758.799795452
Atomization energy at 298.15 K (kcal/mol): -1770.028441498
Atomization enthalpy at 298.15 K (kcal/mol): -1780.697349516
Atomization free energy at 298.15 K (kcal/mol): -1630.691950575