Molecule SMILES: OC1(CC1)C1NC1C#N
Rotational constants A, B, C (GHz): 2.9594, 1.24435, 1.07148
Dipole moment mu (Debye): 5.6437
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1158.5463
Zero-point vibrational energy (Hartree): 0.135542
Internal energy at 0 K (Hartree): -417.971057
Internal energy at 298.15 K (Hartree): -417.962561
Enthalpy at 298.15 K (Hartree): -417.961617
Free energy at 298.15 K (Hartree): -418.004382
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1666.62625346
Atomization energy at 298.15 K (kcal/mol): -1676.4040986981
Atomization enthalpy at 298.15 K (kcal/mol): -1685.887014706
Atomization free energy at 298.15 K (kcal/mol): -1551.037840642