Molecule SMILES: O=CC12CC1C1OCC21
Rotational constants A, B, C (GHz): 3.44056, 1.37134, 1.18033
Dipole moment mu (Debye): 1.7001
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1051.9042
Zero-point vibrational energy (Hartree): 0.136201
Internal energy at 0 K (Hartree): -421.775699
Internal energy at 298.15 K (Hartree): -421.76843
Enthalpy at 298.15 K (Hartree): -421.767486
Free energy at 298.15 K (Hartree): -421.807496
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1704.912460077
Atomization energy at 298.15 K (kcal/mol): -1715.4608863671
Atomization enthalpy at 298.15 K (kcal/mol): -1724.943802375
Atomization free energy at 298.15 K (kcal/mol): -1588.7254036731