Molecule SMILES: CC1CC2NC2C(=O)O1
Rotational constants A, B, C (GHz): 2.40484, 1.6857, 1.08221
Dipole moment mu (Debye): 4.9562
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1116.0109
Zero-point vibrational energy (Hartree): 0.148871
Internal energy at 0 K (Hartree): -439.103307
Internal energy at 298.15 K (Hartree): -439.095323
Enthalpy at 298.15 K (Hartree): -439.094379
Free energy at 298.15 K (Hartree): -439.136004
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1761.542637291
Atomization energy at 298.15 K (kcal/mol): -1772.5303198811
Atomization enthalpy at 298.15 K (kcal/mol): -1782.6062318941
Atomization free energy at 298.15 K (kcal/mol): -1638.9267511821