Molecule SMILES: CN1C2CC1(C2)C(N)=O
Rotational constants A, B, C (GHz): 2.54971, 1.49669, 1.25042
Dipole moment mu (Debye): 2.7001
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1084.9658
Zero-point vibrational energy (Hartree): 0.1594
Internal energy at 0 K (Hartree): -419.163916
Internal energy at 298.15 K (Hartree): -419.155241
Enthalpy at 298.15 K (Hartree): -419.154297
Free energy at 298.15 K (Hartree): -419.197231
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1787.304391777
Atomization energy at 298.15 K (kcal/mol): -1798.7470183921
Atomization enthalpy at 298.15 K (kcal/mol): -1809.41592641
Atomization free energy at 298.15 K (kcal/mol): -1658.338742097