Molecule SMILES: CC1C2(C)CC1(C)O2
Rotational constants A, B, C (GHz): 2.81646, 2.03696, 1.49473
Dipole moment mu (Debye): 1.7713
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 954.0115
Zero-point vibrational energy (Hartree): 0.174785
Internal energy at 0 K (Hartree): -348.960611
Internal energy at 298.15 K (Hartree): -348.95197
Enthalpy at 298.15 K (Hartree): -348.951026
Free energy at 298.15 K (Hartree): -348.992915
Heat capacity at 298.15 K (cal/mol K): 33.169
Atomization energy at 0 K (kcal/mol): -1860.785068168
Atomization energy at 298.15 K (kcal/mol): -1873.1382103421
Atomization enthalpy at 298.15 K (kcal/mol): -1884.400741874
Atomization free energy at 298.15 K (kcal/mol): -1727.55737736