Molecule SMILES: c1cnoc1C2COC2
Rotational constants A, B, C (GHz): 4.91306, 1.0317, 0.97349
Dipole moment mu (Debye): 3.5622
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1206.073
Zero-point vibrational energy (Hartree): 0.125857
Internal energy at 0 K (Hartree): -437.854256
Internal energy at 298.15 K (Hartree): -437.846872
Enthalpy at 298.15 K (Hartree): -437.845927
Free energy at 298.15 K (Hartree): -437.887338
Heat capacity at 298.15 K (cal/mol K): 26.732
Atomization energy at 0 K (kcal/mol): -1605.6035132461
Atomization energy at 298.15 K (kcal/mol): -1615.1905957481
Atomization enthalpy at 298.15 K (kcal/mol): -1624.079888242
Atomization free energy at 298.15 K (kcal/mol): -1496.6001798741