Molecule SMILES: O=CC12COCC1N2
Rotational constants A, B, C (GHz): 4.13824, 1.74458, 1.46509
Dipole moment mu (Debye): 2.3737
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 851.9275
Zero-point vibrational energy (Hartree): 0.11998
Internal energy at 0 K (Hartree): -399.784951
Internal energy at 298.15 K (Hartree): -399.778179
Enthalpy at 298.15 K (Hartree): -399.777235
Free energy at 298.15 K (Hartree): -399.816016
Heat capacity at 298.15 K (cal/mol K): 25.219
Atomization energy at 0 K (kcal/mol): -1465.962052949
Atomization energy at 298.15 K (kcal/mol): -1475.043990706
Atomization enthalpy at 298.15 K (kcal/mol): -1483.341542213
Atomization free energy at 298.15 K (kcal/mol): -1364.820152329