Molecule SMILES: N=COC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.79205, 1.0162, 0.99973
Dipole moment mu (Debye): 5.019
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1255.8726
Zero-point vibrational energy (Hartree): 0.148059
Internal energy at 0 K (Hartree): -439.072167
Internal energy at 298.15 K (Hartree): -439.06405
Enthalpy at 298.15 K (Hartree): -439.063106
Free energy at 298.15 K (Hartree): -439.106032
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1742.002007031
Atomization energy at 298.15 K (kcal/mol): -1752.906230924
Atomization enthalpy at 298.15 K (kcal/mol): -1762.982142937
Atomization free energy at 298.15 K (kcal/mol): -1620.119051434