Molecule SMILES: CC1C2(C)COC12C
Rotational constants A, B, C (GHz): 2.19374, 2.14013, 1.79859
Dipole moment mu (Debye): 1.6796
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 933.3987
Zero-point vibrational energy (Hartree): 0.175243
Internal energy at 0 K (Hartree): -348.978761
Internal energy at 298.15 K (Hartree): -348.969936
Enthalpy at 298.15 K (Hartree): -348.968992
Free energy at 298.15 K (Hartree): -349.011347
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1872.1743565181
Atomization energy at 298.15 K (kcal/mol): -1884.4120370361
Atomization enthalpy at 298.15 K (kcal/mol): -1895.674568568
Atomization free energy at 298.15 K (kcal/mol): -1739.1236232481