Molecule SMILES: CC1(CC2NC12)C(N)=O
Rotational constants A, B, C (GHz): 2.91076, 1.30659, 1.25202
Dipole moment mu (Debye): 2.4452
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1101.7346
Zero-point vibrational energy (Hartree): 0.158923
Internal energy at 0 K (Hartree): -419.196283
Internal energy at 298.15 K (Hartree): -419.187193
Enthalpy at 298.15 K (Hartree): -419.186249
Free energy at 298.15 K (Hartree): -419.230234
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -1807.61497558
Atomization energy at 298.15 K (kcal/mol): -1818.79718596
Atomization enthalpy at 298.15 K (kcal/mol): -1829.466093978
Atomization free energy at 298.15 K (kcal/mol): -1679.0484216241