Molecule SMILES: C1CC1C1CC=CCO1
Rotational constants A, B, C (GHz): 3.74344, 1.08594, 0.90032
Dipole moment mu (Debye): 0.9812
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1337.3708
Zero-point vibrational energy (Hartree): 0.183679
Internal energy at 0 K (Hartree): -387.083285
Internal energy at 298.15 K (Hartree): -387.074931
Enthalpy at 298.15 K (Hartree): -387.073987
Free energy at 298.15 K (Hartree): -387.116562
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -2033.9160562861
Atomization energy at 298.15 K (kcal/mol): -2047.3384737961
Atomization enthalpy at 298.15 K (kcal/mol): -2059.193373824
Atomization free energy at 298.15 K (kcal/mol): -1892.1718133301