Molecule SMILES: C1CN1C2COC2
Rotational constants A, B, C (GHz): 5.9499, 1.97639, 1.89426
Dipole moment mu (Debye): 1.4721
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 728.5229
Zero-point vibrational energy (Hartree): 0.137546
Internal energy at 0 K (Hartree): -325.710772
Internal energy at 298.15 K (Hartree): -325.704154
Enthalpy at 298.15 K (Hartree): -325.70321
Free energy at 298.15 K (Hartree): -325.741985
Heat capacity at 298.15 K (cal/mol K): 23.988
Atomization energy at 0 K (kcal/mol): -1459.595346635
Atomization energy at 298.15 K (kcal/mol): -1469.662473522
Atomization enthalpy at 298.15 K (kcal/mol): -1478.553648543
Atomization free energy at 298.15 K (kcal/mol): -1354.558497652