Molecule SMILES: OC1CC2C(NC12)C#N
Rotational constants A, B, C (GHz): 4.52636, 1.06043, 0.96721
Dipole moment mu (Debye): 1.558
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1198.369
Zero-point vibrational energy (Hartree): 0.137706
Internal energy at 0 K (Hartree): -417.976412
Internal energy at 298.15 K (Hartree): -417.968684
Enthalpy at 298.15 K (Hartree): -417.96774
Free energy at 298.15 K (Hartree): -418.008949
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1669.986564155
Atomization energy at 298.15 K (kcal/mol): -1680.2463363051
Atomization enthalpy at 298.15 K (kcal/mol): -1689.729252313
Atomization free energy at 298.15 K (kcal/mol): -1553.903674245