Molecule SMILES: CC1N=COC2CC12
Rotational constants A, B, C (GHz): 3.30818, 2.28935, 1.56833
Dipole moment mu (Debye): 1.9667
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 835.2929
Zero-point vibrational energy (Hartree): 0.143934
Internal energy at 0 K (Hartree): -363.861954
Internal energy at 298.15 K (Hartree): -363.855039
Enthalpy at 298.15 K (Hartree): -363.854094
Free energy at 298.15 K (Hartree): -363.89296
Heat capacity at 298.15 K (cal/mol K): 26.939
Atomization energy at 0 K (kcal/mol): -1650.615361325
Atomization energy at 298.15 K (kcal/mol): -1661.385298292
Atomization enthalpy at 298.15 K (kcal/mol): -1670.8682143
Atomization free energy at 298.15 K (kcal/mol): -1536.321499574