Molecule SMILES: CC(C)C1(C)C2CC1O2
Rotational constants A, B, C (GHz): 2.69823, 1.27144, 1.20929
Dipole moment mu (Debye): 1.9174
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1204.4592
Zero-point vibrational energy (Hartree): 0.204217
Internal energy at 0 K (Hartree): -388.222736
Internal energy at 298.15 K (Hartree): -388.213271
Enthalpy at 298.15 K (Hartree): -388.212327
Free energy at 298.15 K (Hartree): -388.257095
Heat capacity at 298.15 K (cal/mol K): 36.925
Atomization energy at 0 K (kcal/mol): -2121.0801939311
Atomization energy at 298.15 K (kcal/mol): -2135.5825544301
Atomization enthalpy at 298.15 K (kcal/mol): -2148.623446468
Atomization free energy at 298.15 K (kcal/mol): -1966.6439539411