Molecule SMILES: CC1C2CC(N12)C(N)=O
Rotational constants A, B, C (GHz): 3.48432, 1.10286, 1.03215
Dipole moment mu (Debye): 3.3113
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1232.3815
Zero-point vibrational energy (Hartree): 0.159774
Internal energy at 0 K (Hartree): -419.200143
Internal energy at 298.15 K (Hartree): -419.191381
Enthalpy at 298.15 K (Hartree): -419.190437
Free energy at 298.15 K (Hartree): -419.23397
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1810.0371603201
Atomization energy at 298.15 K (kcal/mol): -1821.425193652
Atomization enthalpy at 298.15 K (kcal/mol): -1832.09410167
Atomization free energy at 298.15 K (kcal/mol): -1681.3927952481