Molecule SMILES: CC1(CO)N=CNC1=O
Rotational constants A, B, C (GHz): 2.47172, 1.50889, 1.2408
Dipole moment mu (Debye): 3.8387
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1055.2981
Zero-point vibrational energy (Hartree): 0.136327
Internal energy at 0 K (Hartree): -455.193561
Internal energy at 298.15 K (Hartree): -455.184932
Enthalpy at 298.15 K (Hartree): -455.183988
Free energy at 298.15 K (Hartree): -455.226725
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1669.573663233
Atomization energy at 298.15 K (kcal/mol): -1679.2674222651
Atomization enthalpy at 298.15 K (kcal/mol): -1688.7503382731
Atomization free energy at 298.15 K (kcal/mol): -1553.628197794