Molecule SMILES: C1CC12CNC(=O)C=C2
Rotational constants A, B, C (GHz): 4.0352, 1.18816, 1.02145
Dipole moment mu (Debye): 4.4636
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1174.268
Zero-point vibrational energy (Hartree): 0.149942
Internal energy at 0 K (Hartree): -401.984374
Internal energy at 298.15 K (Hartree): -401.976682
Enthalpy at 298.15 K (Hartree): -401.975738
Free energy at 298.15 K (Hartree): -402.016524
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1823.586962157
Atomization energy at 298.15 K (kcal/mol): -1834.758504884
Atomization enthalpy at 298.15 K (kcal/mol): -1844.834416897
Atomization free energy at 298.15 K (kcal/mol): -1700.883852297