Molecule SMILES: CN1C2CC2C1C(N)=O
Rotational constants A, B, C (GHz): 2.51175, 1.62824, 1.18921
Dipole moment mu (Debye): 3.8598
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1077.6353
Zero-point vibrational energy (Hartree): 0.159078
Internal energy at 0 K (Hartree): -419.186097
Internal energy at 298.15 K (Hartree): -419.177232
Enthalpy at 298.15 K (Hartree): -419.176288
Free energy at 298.15 K (Hartree): -419.219711
Heat capacity at 298.15 K (cal/mol K): 33.662
Atomization energy at 0 K (kcal/mol): -1801.2231689061
Atomization energy at 298.15 K (kcal/mol): -1812.5465688111
Atomization enthalpy at 298.15 K (kcal/mol): -1823.215476829
Atomization free energy at 298.15 K (kcal/mol): -1672.4451444171