Molecule SMILES: COCC1N=CNC1=O
Rotational constants A, B, C (GHz): 3.10287, 1.25222, 0.93575
Dipole moment mu (Debye): 3.2721
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1216.4289
Zero-point vibrational energy (Hartree): 0.136372
Internal energy at 0 K (Hartree): -455.174659
Internal energy at 298.15 K (Hartree): -455.165986
Enthalpy at 298.15 K (Hartree): -455.165042
Free energy at 298.15 K (Hartree): -455.208921
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1657.7124881151
Atomization energy at 298.15 K (kcal/mol): -1667.378636751
Atomization enthalpy at 298.15 K (kcal/mol): -1676.861552759
Atomization free energy at 298.15 K (kcal/mol): -1542.456027558