Molecule SMILES: COCC12CC1OC=N2
Rotational constants A, B, C (GHz): 3.81487, 1.16012, 1.0239
Dipole moment mu (Debye): 0.9752
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1186.8152
Zero-point vibrational energy (Hartree): 0.147626
Internal energy at 0 K (Hartree): -439.063428
Internal energy at 298.15 K (Hartree): -439.05509
Enthalpy at 298.15 K (Hartree): -439.054146
Free energy at 298.15 K (Hartree): -439.097271
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1736.5182058801
Atomization energy at 298.15 K (kcal/mol): -1747.283750284
Atomization enthalpy at 298.15 K (kcal/mol): -1757.359662297
Atomization free energy at 298.15 K (kcal/mol): -1614.6214450851