Molecule SMILES: O=CC1CC=CNC1=O
Rotational constants A, B, C (GHz): 2.11847, 1.77898, 1.16683
Dipole moment mu (Debye): 2.7181
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1053.1517
Zero-point vibrational energy (Hartree): 0.12518
Internal energy at 0 K (Hartree): -437.942752
Internal energy at 298.15 K (Hartree): -437.934752
Enthalpy at 298.15 K (Hartree): -437.933808
Free energy at 298.15 K (Hartree): -437.976098
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1661.1355497101
Atomization energy at 298.15 K (kcal/mol): -1670.336086668
Atomization enthalpy at 298.15 K (kcal/mol): -1679.226006671
Atomization free energy at 298.15 K (kcal/mol): -1552.2978787141