Molecule SMILES: CC1OCC=C2CCC12
Rotational constants A, B, C (GHz): 2.56857, 1.66064, 1.23471
Dipole moment mu (Debye): 1.4084
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1090.7626
Zero-point vibrational energy (Hartree): 0.184145
Internal energy at 0 K (Hartree): -387.081412
Internal energy at 298.15 K (Hartree): -387.073367
Enthalpy at 298.15 K (Hartree): -387.072423
Free energy at 298.15 K (Hartree): -387.11355
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -2032.7407319291
Atomization energy at 298.15 K (kcal/mol): -2046.35704972
Atomization enthalpy at 298.15 K (kcal/mol): -2058.211949748
Atomization free energy at 298.15 K (kcal/mol): -1890.281756222