Molecule SMILES: CN=C1OC(C)C2OC12
Rotational constants A, B, C (GHz): 3.04186, 1.34874, 1.03582
Dipole moment mu (Debye): 2.8653
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1185.4897
Zero-point vibrational energy (Hartree): 0.146914
Internal energy at 0 K (Hartree): -439.082062
Internal energy at 298.15 K (Hartree): -439.0735
Enthalpy at 298.15 K (Hartree): -439.072555
Free energy at 298.15 K (Hartree): -439.115537
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1748.2112085861
Atomization energy at 298.15 K (kcal/mol): -1758.836190974
Atomization enthalpy at 298.15 K (kcal/mol): -1768.911475478
Atomization free energy at 298.15 K (kcal/mol): -1626.083524479