Molecule SMILES: O=CN1C2COC2C1=O
Rotational constants A, B, C (GHz): 3.03506, 1.45823, 1.1054
Dipole moment mu (Debye): 5.7216
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1044.7174
Zero-point vibrational energy (Hartree): 0.100652
Internal energy at 0 K (Hartree): -473.821424
Internal energy at 298.15 K (Hartree): -473.813948
Enthalpy at 298.15 K (Hartree): -473.813004
Free energy at 298.15 K (Hartree): -473.854025
Heat capacity at 298.15 K (cal/mol K): 26.631
Atomization energy at 0 K (kcal/mol): -1448.667904909
Atomization energy at 298.15 K (kcal/mol): -1456.419523586
Atomization enthalpy at 298.15 K (kcal/mol): -1464.123451579
Atomization free energy at 298.15 K (kcal/mol): -1352.477677808