Molecule SMILES: CC1CC2NC12C(N)=O
Rotational constants A, B, C (GHz): 2.60714, 1.41858, 1.12162
Dipole moment mu (Debye): 3.4152
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1146.6342
Zero-point vibrational energy (Hartree): 0.159609
Internal energy at 0 K (Hartree): -419.206593
Internal energy at 298.15 K (Hartree): -419.197566
Enthalpy at 298.15 K (Hartree): -419.196622
Free energy at 298.15 K (Hartree): -419.240215
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1814.0845933701
Atomization energy at 298.15 K (kcal/mol): -1825.3063368171
Atomization enthalpy at 298.15 K (kcal/mol): -1835.975244835
Atomization free energy at 298.15 K (kcal/mol): -1685.311588953