Molecule SMILES: CC1C(=O)C=C(N)C1=O
Rotational constants A, B, C (GHz): 2.51382, 1.5762, 1.016
Dipole moment mu (Debye): 3.8612
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1125.5247
Zero-point vibrational energy (Hartree): 0.124107
Internal energy at 0 K (Hartree): -437.958336
Internal energy at 298.15 K (Hartree): -437.949612
Enthalpy at 298.15 K (Hartree): -437.948668
Free energy at 298.15 K (Hartree): -437.991838
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1670.914649966
Atomization energy at 298.15 K (kcal/mol): -1679.660870408
Atomization enthalpy at 298.15 K (kcal/mol): -1688.550790411
Atomization free energy at 298.15 K (kcal/mol): -1562.174870374