Molecule SMILES: CC1CN2CC12C(N)=O
Rotational constants A, B, C (GHz): 2.55045, 1.48467, 1.11942
Dipole moment mu (Debye): 2.3099
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1138.7449
Zero-point vibrational energy (Hartree): 0.159816
Internal energy at 0 K (Hartree): -419.202954
Internal energy at 298.15 K (Hartree): -419.19416
Enthalpy at 298.15 K (Hartree): -419.193215
Free energy at 298.15 K (Hartree): -419.236388
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -1811.801088119
Atomization energy at 298.15 K (kcal/mol): -1823.1690411631
Atomization enthalpy at 298.15 K (kcal/mol): -1833.837321672
Atomization free energy at 298.15 K (kcal/mol): -1682.91011201