Molecule SMILES: N=COC1CCC2OC12
Rotational constants A, B, C (GHz): 4.35767, 0.96669, 0.86605
Dipole moment mu (Debye): 4.9133
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1339.3238
Zero-point vibrational energy (Hartree): 0.148208
Internal energy at 0 K (Hartree): -439.072112
Internal energy at 298.15 K (Hartree): -439.063957
Enthalpy at 298.15 K (Hartree): -439.063013
Free energy at 298.15 K (Hartree): -439.10612
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1741.967494036
Atomization energy at 298.15 K (kcal/mol): -1752.847872587
Atomization enthalpy at 298.15 K (kcal/mol): -1762.9237846
Atomization free energy at 298.15 K (kcal/mol): -1620.174272226