Molecule SMILES: CCCC12CC1OC2
Rotational constants A, B, C (GHz): 5.28493, 1.07458, 1.00251
Dipole moment mu (Debye): 1.9378
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1239.8354
Zero-point vibrational energy (Hartree): 0.176523
Internal energy at 0 K (Hartree): -348.964943
Internal energy at 298.15 K (Hartree): -348.95659
Enthalpy at 298.15 K (Hartree): -348.955646
Free energy at 298.15 K (Hartree): -348.998156
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1863.5034371561
Atomization energy at 298.15 K (kcal/mol): -1876.0373019221
Atomization enthalpy at 298.15 K (kcal/mol): -1887.299833454
Atomization free energy at 298.15 K (kcal/mol): -1730.8461520291