Molecule SMILES: CN=C1OC2C3OC2C13
Rotational constants A, B, C (GHz): 5.4325, 1.17834, 1.08846
Dipole moment mu (Debye): 0.9734
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1108.5894
Zero-point vibrational energy (Hartree): 0.124461
Internal energy at 0 K (Hartree): -437.8191
Internal energy at 298.15 K (Hartree): -437.811928
Enthalpy at 298.15 K (Hartree): -437.810984
Free energy at 298.15 K (Hartree): -437.851163
Heat capacity at 298.15 K (cal/mol K): 27.365
Atomization energy at 0 K (kcal/mol): -1583.542806842
Atomization energy at 298.15 K (kcal/mol): -1593.262921252
Atomization enthalpy at 298.15 K (kcal/mol): -1602.152841255
Atomization free energy at 298.15 K (kcal/mol): -1473.900041799