Molecule SMILES: CCC12CC1CC1OC21
Rotational constants A, B, C (GHz): 3.0004, 1.36621, 1.1686
Dipole moment mu (Debye): 1.8686
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1156.1284
Zero-point vibrational energy (Hartree): 0.183321
Internal energy at 0 K (Hartree): -387.075097
Internal energy at 298.15 K (Hartree): -387.066924
Enthalpy at 298.15 K (Hartree): -387.06598
Free energy at 298.15 K (Hartree): -387.107636
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -2028.7780125941
Atomization energy at 298.15 K (kcal/mol): -2042.3140092331
Atomization enthalpy at 298.15 K (kcal/mol): -2054.168909261
Atomization free energy at 298.15 K (kcal/mol): -1886.5706679961