Molecule SMILES: CC12CC1N=COC2
Rotational constants A, B, C (GHz): 3.66247, 2.09519, 1.63611
Dipole moment mu (Debye): 2.1869
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 827.5706
Zero-point vibrational energy (Hartree): 0.14375
Internal energy at 0 K (Hartree): -363.864793
Internal energy at 298.15 K (Hartree): -363.857741
Enthalpy at 298.15 K (Hartree): -363.856797
Free energy at 298.15 K (Hartree): -363.895699
Heat capacity at 298.15 K (cal/mol K): 27.298
Atomization energy at 0 K (kcal/mol): -1652.396859376
Atomization energy at 298.15 K (kcal/mol): -1663.08082761
Atomization enthalpy at 298.15 K (kcal/mol): -1672.564371127
Atomization free energy at 298.15 K (kcal/mol): -1538.040246725