Molecule SMILES: CC1C2C3COC1C23O
Rotational constants A, B, C (GHz): 2.62865, 1.67889, 1.4202
Dipole moment mu (Debye): 1.0966
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1001.6981
Zero-point vibrational energy (Hartree): 0.159809
Internal energy at 0 K (Hartree): -422.991453
Internal energy at 298.15 K (Hartree): -422.983525
Enthalpy at 298.15 K (Hartree): -422.982581
Free energy at 298.15 K (Hartree): -423.023431
Heat capacity at 298.15 K (cal/mol K): 31.402
Atomization energy at 0 K (kcal/mol): -1839.957416949
Atomization energy at 298.15 K (kcal/mol): -1851.8694202961
Atomization enthalpy at 298.15 K (kcal/mol): -1862.538328314
Atomization free energy at 298.15 K (kcal/mol): -1710.5129779021