Molecule SMILES: CC1(COC1)N=COC
Rotational constants A, B, C (GHz): 3.59613, 0.81927, 0.76768
Dipole moment mu (Debye): 3.3132
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1568.8993
Zero-point vibrational energy (Hartree): 0.168359
Internal energy at 0 K (Hartree): -440.253074
Internal energy at 298.15 K (Hartree): -440.243036
Enthalpy at 298.15 K (Hartree): -440.242092
Free energy at 298.15 K (Hartree): -440.289034
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -1855.1801577801
Atomization energy at 298.15 K (kcal/mol): -1866.656042372
Atomization enthalpy at 298.15 K (kcal/mol): -1877.917946395
Atomization free energy at 298.15 K (kcal/mol): -1721.2408717661