Molecule SMILES: CC1C2CC1(O)C(=O)N2
Rotational constants A, B, C (GHz): 2.63231, 1.68507, 1.30776
Dipole moment mu (Debye): 3.353
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1014.1149
Zero-point vibrational energy (Hartree): 0.148311
Internal energy at 0 K (Hartree): -439.10001
Internal energy at 298.15 K (Hartree): -439.091988
Enthalpy at 298.15 K (Hartree): -439.091044
Free energy at 298.15 K (Hartree): -439.132002
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1759.4737401181
Atomization energy at 298.15 K (kcal/mol): -1770.4375773661
Atomization enthalpy at 298.15 K (kcal/mol): -1780.5134893791
Atomization free energy at 298.15 K (kcal/mol): -1636.415460164