Molecule SMILES: CC12NC1COCC2=O
Rotational constants A, B, C (GHz): 2.31606, 1.86156, 1.22899
Dipole moment mu (Debye): 3.3595
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1038.258
Zero-point vibrational energy (Hartree): 0.148262
Internal energy at 0 K (Hartree): -439.079503
Internal energy at 298.15 K (Hartree): -439.07137
Enthalpy at 298.15 K (Hartree): -439.070425
Free energy at 298.15 K (Hartree): -439.112079
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1746.605413055
Atomization energy at 298.15 K (kcal/mol): -1757.499596804
Atomization enthalpy at 298.15 K (kcal/mol): -1767.574881308
Atomization free energy at 298.15 K (kcal/mol): -1623.913598357