Molecule SMILES: NC1C2CC(O)C12C#N
Rotational constants A, B, C (GHz): 2.27697, 1.44363, 1.27053
Dipole moment mu (Debye): 4.3613
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1077.5692
Zero-point vibrational energy (Hartree): 0.136881
Internal energy at 0 K (Hartree): -417.98227
Internal energy at 298.15 K (Hartree): -417.973709
Enthalpy at 298.15 K (Hartree): -417.972765
Free energy at 298.15 K (Hartree): -418.015155
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1673.6625118771
Atomization energy at 298.15 K (kcal/mol): -1683.39956903
Atomization enthalpy at 298.15 K (kcal/mol): -1692.882485038
Atomization free energy at 298.15 K (kcal/mol): -1557.797995099