Molecule SMILES: N=COC12CC1OCC2
Rotational constants A, B, C (GHz): 4.3606, 1.01457, 0.93227
Dipole moment mu (Debye): 3.444
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1273.1584
Zero-point vibrational energy (Hartree): 0.147854
Internal energy at 0 K (Hartree): -439.061546
Internal energy at 298.15 K (Hartree): -439.053372
Enthalpy at 298.15 K (Hartree): -439.052428
Free energy at 298.15 K (Hartree): -439.094789
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1735.3372339421
Atomization energy at 298.15 K (kcal/mol): -1746.205689822
Atomization enthalpy at 298.15 K (kcal/mol): -1756.281601835
Atomization free energy at 298.15 K (kcal/mol): -1613.063967747