Molecule SMILES: OC12CC(C1)N=COC2
Rotational constants A, B, C (GHz): 2.79316, 1.75353, 1.31211
Dipole moment mu (Debye): 2.1574
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 979.505
Zero-point vibrational energy (Hartree): 0.149187
Internal energy at 0 K (Hartree): -439.074705
Internal energy at 298.15 K (Hartree): -439.067069
Enthalpy at 298.15 K (Hartree): -439.066125
Free energy at 298.15 K (Hartree): -439.106668
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1743.594624873
Atomization energy at 298.15 K (kcal/mol): -1754.8006805951
Atomization enthalpy at 298.15 K (kcal/mol): -1764.876592608
Atomization free energy at 298.15 K (kcal/mol): -1620.5181471581