Molecule SMILES: CC1C2(C)CC1(CO)O2
Rotational constants A, B, C (GHz): 2.56151, 1.32101, 1.03608
Dipole moment mu (Debye): 2.4691
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1245.2592
Zero-point vibrational energy (Hartree): 0.180334
Internal energy at 0 K (Hartree): -424.169913
Internal energy at 298.15 K (Hartree): -424.160339
Enthalpy at 298.15 K (Hartree): -424.159395
Free energy at 298.15 K (Hartree): -424.203899
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1951.6000531751
Atomization energy at 298.15 K (kcal/mol): -1964.2562821961
Atomization enthalpy at 298.15 K (kcal/mol): -1976.1111822241
Atomization free energy at 298.15 K (kcal/mol): -1810.0446904281