Molecule SMILES: CC1CN2C1=COC2=O
Rotational constants A, B, C (GHz): 3.62554, 1.32907, 1.04639
Dipole moment mu (Debye): 5.7219
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1122.3873
Zero-point vibrational energy (Hartree): 0.125266
Internal energy at 0 K (Hartree): -437.902856
Internal energy at 298.15 K (Hartree): -437.89516
Enthalpy at 298.15 K (Hartree): -437.894216
Free energy at 298.15 K (Hartree): -437.935607
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1636.100450646
Atomization energy at 298.15 K (kcal/mol): -1645.49175034
Atomization enthalpy at 298.15 K (kcal/mol): -1654.381670343
Atomization free energy at 298.15 K (kcal/mol): -1526.889411795