Molecule SMILES: CC1CC2N=COC12
Rotational constants A, B, C (GHz): 3.54861, 2.16909, 1.71616
Dipole moment mu (Debye): 1.7051
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 808.8807
Zero-point vibrational energy (Hartree): 0.144268
Internal energy at 0 K (Hartree): -363.870106
Internal energy at 298.15 K (Hartree): -363.863319
Enthalpy at 298.15 K (Hartree): -363.862375
Free energy at 298.15 K (Hartree): -363.90132
Heat capacity at 298.15 K (cal/mol K): 26.046
Atomization energy at 0 K (kcal/mol): -1655.730814693
Atomization energy at 298.15 K (kcal/mol): -1666.581072812
Atomization enthalpy at 298.15 K (kcal/mol): -1676.064616329
Atomization free energy at 298.15 K (kcal/mol): -1541.567474814