Molecule SMILES: CN1C2C(C=O)C1C2=O
Rotational constants A, B, C (GHz): 3.30655, 1.19043, 0.98235
Dipole moment mu (Debye): 2.3728
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1180.4654
Zero-point vibrational energy (Hartree): 0.122291
Internal energy at 0 K (Hartree): -437.825862
Internal energy at 298.15 K (Hartree): -437.817588
Enthalpy at 298.15 K (Hartree): -437.816644
Free energy at 298.15 K (Hartree): -437.85908
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1587.7860227
Atomization energy at 298.15 K (kcal/mol): -1596.814622192
Atomization enthalpy at 298.15 K (kcal/mol): -1605.704542195
Atomization free energy at 298.15 K (kcal/mol): -1478.868030552