Molecule SMILES: N=COC1CCOCC1
Rotational constants A, B, C (GHz): 4.34984, 0.85795, 0.75668
Dipole moment mu (Debye): 3.2935
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1497.2671
Zero-point vibrational energy (Hartree): 0.172249
Internal energy at 0 K (Hartree): -440.29189
Internal energy at 298.15 K (Hartree): -440.283246
Enthalpy at 298.15 K (Hartree): -440.282301
Free energy at 298.15 K (Hartree): -440.326002
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1879.5375471241
Atomization energy at 298.15 K (kcal/mol): -1891.888179262
Atomization enthalpy at 298.15 K (kcal/mol): -1903.149455776
Atomization free energy at 298.15 K (kcal/mol): -1744.438624478