Molecule SMILES: C1CC2COCC2C1
Rotational constants A, B, C (GHz): 3.92164, 1.83827, 1.39588
Dipole moment mu (Debye): 1.6124
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 928.3766
Zero-point vibrational energy (Hartree): 0.181306
Internal energy at 0 K (Hartree): -349.026991
Internal energy at 298.15 K (Hartree): -349.020172
Enthalpy at 298.15 K (Hartree): -349.019228
Free energy at 298.15 K (Hartree): -349.05836
Heat capacity at 298.15 K (cal/mol K): 27.047
Atomization energy at 0 K (kcal/mol): -1902.439115588
Atomization energy at 298.15 K (kcal/mol): -1915.9355791601
Atomization enthalpy at 298.15 K (kcal/mol): -1927.198110692
Atomization free energy at 298.15 K (kcal/mol): -1768.624703865