Molecule SMILES: CC1OC11C(C)CC1C
Rotational constants A, B, C (GHz): 1.94598, 1.5554, 1.07235
Dipole moment mu (Debye): 1.6859
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1270.5389
Zero-point vibrational energy (Hartree): 0.203837
Internal energy at 0 K (Hartree): -388.277426
Internal energy at 298.15 K (Hartree): -388.267515
Enthalpy at 298.15 K (Hartree): -388.266571
Free energy at 298.15 K (Hartree): -388.311777
Heat capacity at 298.15 K (cal/mol K): 37.704
Atomization energy at 0 K (kcal/mol): -2155.398661141
Atomization energy at 298.15 K (kcal/mol): -2169.621152626
Atomization enthalpy at 298.15 K (kcal/mol): -2182.662044664
Atomization free energy at 298.15 K (kcal/mol): -2000.957401079