Molecule SMILES: CN1CC1C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.12712, 1.40822, 1.25414
Dipole moment mu (Debye): 2.1429
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1137.5636
Zero-point vibrational energy (Hartree): 0.156832
Internal energy at 0 K (Hartree): -419.179081
Internal energy at 298.15 K (Hartree): -419.169209
Enthalpy at 298.15 K (Hartree): -419.168265
Free energy at 298.15 K (Hartree): -419.213348
Heat capacity at 298.15 K (cal/mol K): 36.399
Atomization energy at 0 K (kcal/mol): -1796.820565762
Atomization energy at 298.15 K (kcal/mol): -1807.5120641041
Atomization enthalpy at 298.15 K (kcal/mol): -1818.180972122
Atomization free energy at 298.15 K (kcal/mol): -1668.45230465