Molecule SMILES: O=CC1C2CN=COC12
Rotational constants A, B, C (GHz): 2.80301, 1.3421, 1.31098
Dipole moment mu (Debye): 3.246
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1036.2436
Zero-point vibrational energy (Hartree): 0.125453
Internal energy at 0 K (Hartree): -437.883332
Internal energy at 298.15 K (Hartree): -437.875835
Enthalpy at 298.15 K (Hartree): -437.874891
Free energy at 298.15 K (Hartree): -437.915788
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1623.84896493
Atomization energy at 298.15 K (kcal/mol): -1633.3651389151
Atomization enthalpy at 298.15 K (kcal/mol): -1642.255058918
Atomization free energy at 298.15 K (kcal/mol): -1514.4528109241