Molecule SMILES: CN1C2C(CO)C2C1=O
Rotational constants A, B, C (GHz): 2.38018, 1.32166, 1.2251
Dipole moment mu (Debye): 3.2547
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1130.8438
Zero-point vibrational energy (Hartree): 0.147055
Internal energy at 0 K (Hartree): -439.066587
Internal energy at 298.15 K (Hartree): -439.057607
Enthalpy at 298.15 K (Hartree): -439.056663
Free energy at 298.15 K (Hartree): -439.100787
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1738.5005068111
Atomization energy at 298.15 K (kcal/mol): -1748.8631904371
Atomization enthalpy at 298.15 K (kcal/mol): -1758.93910245
Atomization free energy at 298.15 K (kcal/mol): -1616.827766729