Molecule SMILES: CC1(C=O)C=CNC1=O
Rotational constants A, B, C (GHz): 2.26995, 1.60906, 1.33368
Dipole moment mu (Debye): 3.3324
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1019.3722
Zero-point vibrational energy (Hartree): 0.123106
Internal energy at 0 K (Hartree): -437.938668
Internal energy at 298.15 K (Hartree): -437.930024
Enthalpy at 298.15 K (Hartree): -437.92908
Free energy at 298.15 K (Hartree): -437.972206
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1658.5728029541
Atomization energy at 298.15 K (kcal/mol): -1667.369224116
Atomization enthalpy at 298.15 K (kcal/mol): -1676.259144119
Atomization free energy at 298.15 K (kcal/mol): -1549.8556136861