Molecule SMILES: CC1C=CN(C=O)C1C
Rotational constants A, B, C (GHz): 3.32496, 1.17427, 0.9454
Dipole moment mu (Debye): 4.0452
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1274.2614
Zero-point vibrational energy (Hartree): 0.171159
Internal energy at 0 K (Hartree): -403.191776
Internal energy at 298.15 K (Hartree): -403.182804
Enthalpy at 298.15 K (Hartree): -403.18186
Free energy at 298.15 K (Hartree): -403.225444
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -1953.390963861
Atomization energy at 298.15 K (kcal/mol): -1965.536400556
Atomization enthalpy at 298.15 K (kcal/mol): -1976.798304579
Atomization free energy at 298.15 K (kcal/mol): -1818.269450891