Molecule SMILES: CN1C2C3C(=O)C1C23O
Rotational constants A, B, C (GHz): 2.35757, 1.87592, 1.30329
Dipole moment mu (Debye): 1.7565
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 983.3614
Zero-point vibrational energy (Hartree): 0.123073
Internal energy at 0 K (Hartree): -437.817507
Internal energy at 298.15 K (Hartree): -437.809734
Enthalpy at 298.15 K (Hartree): -437.80879
Free energy at 298.15 K (Hartree): -437.849456
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1582.543185005
Atomization energy at 298.15 K (kcal/mol): -1591.886166506
Atomization enthalpy at 298.15 K (kcal/mol): -1600.776086509
Atomization free energy at 298.15 K (kcal/mol): -1472.828883936