Molecule SMILES: CC1OC2C1=CNC2=O
Rotational constants A, B, C (GHz): 3.87195, 1.28845, 1.04042
Dipole moment mu (Debye): 4.0749
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1124.6259
Zero-point vibrational energy (Hartree): 0.124816
Internal energy at 0 K (Hartree): -437.873853
Internal energy at 298.15 K (Hartree): -437.866198
Enthalpy at 298.15 K (Hartree): -437.865254
Free energy at 298.15 K (Hartree): -437.905977
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1617.9008071191
Atomization energy at 298.15 K (kcal/mol): -1627.3178346821
Atomization enthalpy at 298.15 K (kcal/mol): -1636.207754685
Atomization free energy at 298.15 K (kcal/mol): -1508.2963201251