Molecule SMILES: CC1(CN1)C1CNC1=O
Rotational constants A, B, C (GHz): 2.82782, 1.2463, 1.11045
Dipole moment mu (Debye): 2.9026
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1172.8082
Zero-point vibrational energy (Hartree): 0.159721
Internal energy at 0 K (Hartree): -419.203089
Internal energy at 298.15 K (Hartree): -419.194215
Enthalpy at 298.15 K (Hartree): -419.193271
Free energy at 298.15 K (Hartree): -419.237167
Heat capacity at 298.15 K (cal/mol K): 32.973
Atomization energy at 0 K (kcal/mol): -1811.885801834
Atomization energy at 298.15 K (kcal/mol): -1823.203554158
Atomization enthalpy at 298.15 K (kcal/mol): -1833.872462176
Atomization free energy at 298.15 K (kcal/mol): -1683.398941521