Molecule SMILES: NC1C2CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.47459, 1.69692, 1.24947
Dipole moment mu (Debye): 6.1016
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1023.2355
Zero-point vibrational energy (Hartree): 0.137499
Internal energy at 0 K (Hartree): -417.981133
Internal energy at 298.15 K (Hartree): -417.973324
Enthalpy at 298.15 K (Hartree): -417.97238
Free energy at 298.15 K (Hartree): -418.013259
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1672.949034144
Atomization energy at 298.15 K (kcal/mol): -1683.157978065
Atomization enthalpy at 298.15 K (kcal/mol): -1692.640894073
Atomization free energy at 298.15 K (kcal/mol): -1556.608238035