Molecule SMILES: CN=C1OC2C3OC3C12
Rotational constants A, B, C (GHz): 3.96811, 1.29325, 1.23577
Dipole moment mu (Debye): 3.1153
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1055.613
Zero-point vibrational energy (Hartree): 0.123718
Internal energy at 0 K (Hartree): -437.815189
Internal energy at 298.15 K (Hartree): -437.807663
Enthalpy at 298.15 K (Hartree): -437.806718
Free energy at 298.15 K (Hartree): -437.847675
Heat capacity at 298.15 K (cal/mol K): 28.118
Atomization energy at 0 K (kcal/mol): -1581.088619143
Atomization energy at 298.15 K (kcal/mol): -1590.586595367
Atomization enthalpy at 298.15 K (kcal/mol): -1599.475887861
Atomization free energy at 298.15 K (kcal/mol): -1471.711290407