Molecule SMILES: C1CC2C1CC1CC2O1
Rotational constants A, B, C (GHz): 2.97572, 1.75477, 1.47337
Dipole moment mu (Debye): 1.6427
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 981.3423
Zero-point vibrational energy (Hartree): 0.186392
Internal energy at 0 K (Hartree): -387.07621
Internal energy at 298.15 K (Hartree): -387.069273
Enthalpy at 298.15 K (Hartree): -387.068329
Free energy at 298.15 K (Hartree): -387.107309
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -2029.4764301111
Atomization energy at 298.15 K (kcal/mol): -2043.7880278741
Atomization enthalpy at 298.15 K (kcal/mol): -2055.642927902
Atomization free energy at 298.15 K (kcal/mol): -1886.3654725531