Molecule SMILES: CC1C2CN(C12)C(N)=O
Rotational constants A, B, C (GHz): 2.72309, 1.4029, 1.23354
Dipole moment mu (Debye): 3.4378
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1100.482
Zero-point vibrational energy (Hartree): 0.160107
Internal energy at 0 K (Hartree): -419.20947
Internal energy at 298.15 K (Hartree): -419.20077
Enthalpy at 298.15 K (Hartree): -419.199826
Free energy at 298.15 K (Hartree): -419.242848
Heat capacity at 298.15 K (cal/mol K): 33.091
Atomization energy at 0 K (kcal/mol): -1815.8899367631
Atomization energy at 298.15 K (kcal/mol): -1827.316875653
Atomization enthalpy at 298.15 K (kcal/mol): -1837.985783671
Atomization free energy at 298.15 K (kcal/mol): -1686.96382015