Molecule SMILES: CC1N=COC11COC1
Rotational constants A, B, C (GHz): 2.77914, 1.54046, 1.20323
Dipole moment mu (Debye): 0.2975
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1059.5363
Zero-point vibrational energy (Hartree): 0.148265
Internal energy at 0 K (Hartree): -439.07775
Internal energy at 298.15 K (Hartree): -439.069743
Enthalpy at 298.15 K (Hartree): -439.068798
Free energy at 298.15 K (Hartree): -439.111146
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1745.505389778
Atomization energy at 298.15 K (kcal/mol): -1756.478639661
Atomization enthalpy at 298.15 K (kcal/mol): -1766.553924165
Atomization free energy at 298.15 K (kcal/mol): -1623.32813246