Molecule SMILES: CC(C)C1C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.57001, 1.27692, 1.01443
Dipole moment mu (Debye): 1.948
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1299.8905
Zero-point vibrational energy (Hartree): 0.203723
Internal energy at 0 K (Hartree): -388.237209
Internal energy at 298.15 K (Hartree): -388.227497
Enthalpy at 298.15 K (Hartree): -388.226553
Free energy at 298.15 K (Hartree): -388.271637
Heat capacity at 298.15 K (cal/mol K): 37.245
Atomization energy at 0 K (kcal/mol): -2130.1621316881
Atomization energy at 298.15 K (kcal/mol): -2144.5094974641
Atomization enthalpy at 298.15 K (kcal/mol): -2157.550389502
Atomization free energy at 298.15 K (kcal/mol): -1975.7691898191