Molecule SMILES: OCC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.35214, 1.53206, 1.16156
Dipole moment mu (Debye): 4.219
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1087.1063
Zero-point vibrational energy (Hartree): 0.136035
Internal energy at 0 K (Hartree): -417.962557
Internal energy at 298.15 K (Hartree): -417.954012
Enthalpy at 298.15 K (Hartree): -417.953068
Free energy at 298.15 K (Hartree): -417.995801
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1661.29242696
Atomization energy at 298.15 K (kcal/mol): -1671.039524257
Atomization enthalpy at 298.15 K (kcal/mol): -1680.522440265
Atomization free energy at 298.15 K (kcal/mol): -1545.653185913