Molecule SMILES: N=COC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.2393, 1.11096, 1.04786
Dipole moment mu (Debye): 1.5535
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1161.3222
Zero-point vibrational energy (Hartree): 0.12406
Internal energy at 0 K (Hartree): -437.797923
Internal energy at 298.15 K (Hartree): -437.790478
Enthalpy at 298.15 K (Hartree): -437.789534
Free energy at 298.15 K (Hartree): -437.830604
Heat capacity at 298.15 K (cal/mol K): 28.021
Atomization energy at 0 K (kcal/mol): -1570.2540487491
Atomization energy at 298.15 K (kcal/mol): -1579.8028532021
Atomization enthalpy at 298.15 K (kcal/mol): -1588.692773205
Atomization free energy at 298.15 K (kcal/mol): -1460.999084268