Molecule SMILES: O=CC12CNC1CO2
Rotational constants A, B, C (GHz): 3.487, 2.00191, 1.5704
Dipole moment mu (Debye): 2.0881
Isotropic polarizability alpha (Bohr^3): 62
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 821.2301
Zero-point vibrational energy (Hartree): 0.118749
Internal energy at 0 K (Hartree): -399.750123
Internal energy at 298.15 K (Hartree): -399.743124
Enthalpy at 298.15 K (Hartree): -399.74218
Free energy at 298.15 K (Hartree): -399.781545
Heat capacity at 298.15 K (cal/mol K): 25.799
Atomization energy at 0 K (kcal/mol): -1444.107169497
Atomization energy at 298.15 K (kcal/mol): -1453.0466627111
Atomization enthalpy at 298.15 K (kcal/mol): -1461.344214218
Atomization free energy at 298.15 K (kcal/mol): -1343.18928959