Molecule SMILES: c1coc2c1COCC2
Rotational constants A, B, C (GHz): 3.52741, 1.53045, 1.10751
Dipole moment mu (Debye): 0.8648
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1054.945
Zero-point vibrational energy (Hartree): 0.139197
Internal energy at 0 K (Hartree): -421.859853
Internal energy at 298.15 K (Hartree): -421.852989
Enthalpy at 298.15 K (Hartree): -421.852045
Free energy at 298.15 K (Hartree): -421.891119
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1757.7198524631
Atomization energy at 298.15 K (kcal/mol): -1768.522419898
Atomization enthalpy at 298.15 K (kcal/mol): -1778.005335906
Atomization free energy at 298.15 K (kcal/mol): -1641.1995887801