Molecule SMILES: CC1C2CC1C(=O)N2
Rotational constants A, B, C (GHz): 4.32753, 1.69662, 1.59221
Dipole moment mu (Debye): 3.8278
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 866.6546
Zero-point vibrational energy (Hartree): 0.144271
Internal energy at 0 K (Hartree): -363.87433
Internal energy at 298.15 K (Hartree): -363.867546
Enthalpy at 298.15 K (Hartree): -363.866602
Free energy at 298.15 K (Hartree): -363.904934
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1658.3814127091
Atomization energy at 298.15 K (kcal/mol): -1669.2335533551
Atomization enthalpy at 298.15 K (kcal/mol): -1678.717096872
Atomization free energy at 298.15 K (kcal/mol): -1543.8352923401