Molecule SMILES: O=C1CC2COC(C2)C1
Rotational constants A, B, C (GHz): 2.7201, 1.62322, 1.43853
Dipole moment mu (Debye): 3.4434
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 988.1772
Zero-point vibrational energy (Hartree): 0.161984
Internal energy at 0 K (Hartree): -423.068295
Internal energy at 298.15 K (Hartree): -423.061064
Enthalpy at 298.15 K (Hartree): -423.06012
Free energy at 298.15 K (Hartree): -423.100159
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1888.176463527
Atomization energy at 298.15 K (kcal/mol): -1900.525840647
Atomization enthalpy at 298.15 K (kcal/mol): -1911.194748665
Atomization free energy at 298.15 K (kcal/mol): -1758.660488454