Molecule SMILES: CC1(C)NC1C(O)C#N
Rotational constants A, B, C (GHz): 3.00823, 0.99745, 0.88673
Dipole moment mu (Debye): 4.5129
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1372.4359
Zero-point vibrational energy (Hartree): 0.157172
Internal energy at 0 K (Hartree): -419.194084
Internal energy at 298.15 K (Hartree): -419.183963
Enthalpy at 298.15 K (Hartree): -419.183019
Free energy at 298.15 K (Hartree): -419.229416
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -1806.235083289
Atomization energy at 298.15 K (kcal/mol): -1816.7703318901
Atomization enthalpy at 298.15 K (kcal/mol): -1827.439239908
Atomization free energy at 298.15 K (kcal/mol): -1678.5351192621