Molecule SMILES: C1C2N=C3OCOC3C12
Rotational constants A, B, C (GHz): 3.70645, 1.66847, 1.32833
Dipole moment mu (Debye): 2.3887
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 938.5627
Zero-point vibrational energy (Hartree): 0.127304
Internal energy at 0 K (Hartree): -437.869037
Internal energy at 298.15 K (Hartree): -437.862666
Enthalpy at 298.15 K (Hartree): -437.861722
Free energy at 298.15 K (Hartree): -437.899737
Heat capacity at 298.15 K (cal/mol K): 25.629
Atomization energy at 0 K (kcal/mol): -1614.878723775
Atomization energy at 298.15 K (kcal/mol): -1625.101472894
Atomization enthalpy at 298.15 K (kcal/mol): -1633.991392897
Atomization free energy at 298.15 K (kcal/mol): -1504.380663965