Molecule SMILES: CC1CC2(CO2)C2NC12
Rotational constants A, B, C (GHz): 3.15359, 1.35305, 1.11899
Dipole moment mu (Debye): 2.9732
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1149.6089
Zero-point vibrational energy (Hartree): 0.172084
Internal energy at 0 K (Hartree): -403.117191
Internal energy at 298.15 K (Hartree): -403.109202
Enthalpy at 298.15 K (Hartree): -403.108258
Free energy at 298.15 K (Hartree): -403.149477
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1906.5882050961
Atomization energy at 298.15 K (kcal/mol): -1919.350483138
Atomization enthalpy at 298.15 K (kcal/mol): -1930.612387161
Atomization free energy at 298.15 K (kcal/mol): -1770.599474688