Molecule SMILES: CN=C1OC2C(C)OC12
Rotational constants A, B, C (GHz): 3.38563, 1.18636, 1.09774
Dipole moment mu (Debye): 2.4904
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1191.7485
Zero-point vibrational energy (Hartree): 0.146609
Internal energy at 0 K (Hartree): -439.053387
Internal energy at 298.15 K (Hartree): -439.044751
Enthalpy at 298.15 K (Hartree): -439.043807
Free energy at 298.15 K (Hartree): -439.087116
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1730.217388011
Atomization energy at 298.15 K (kcal/mol): -1740.795934733
Atomization enthalpy at 298.15 K (kcal/mol): -1750.871846746
Atomization free energy at 298.15 K (kcal/mol): -1608.24909119