Molecule SMILES: CC1C2CN1CC(=O)O2
Rotational constants A, B, C (GHz): 3.56138, 1.3336, 1.24923
Dipole moment mu (Debye): 3.7581
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1061.3053
Zero-point vibrational energy (Hartree): 0.149112
Internal energy at 0 K (Hartree): -439.089323
Internal energy at 298.15 K (Hartree): -439.081858
Enthalpy at 298.15 K (Hartree): -439.080914
Free energy at 298.15 K (Hartree): -439.121066
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1752.767551435
Atomization energy at 298.15 K (kcal/mol): -1764.0809111961
Atomization enthalpy at 298.15 K (kcal/mol): -1774.1568232091
Atomization free energy at 298.15 K (kcal/mol): -1629.55302174