Molecule SMILES: CC1C(C)(C)C1(C)O
Rotational constants A, B, C (GHz): 2.05602, 2.01681, 1.5742
Dipole moment mu (Debye): 1.3824
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1016.287
Zero-point vibrational energy (Hartree): 0.196584
Internal energy at 0 K (Hartree): -350.20328
Internal energy at 298.15 K (Hartree): -350.19296
Enthalpy at 298.15 K (Hartree): -350.192016
Free energy at 298.15 K (Hartree): -350.23712
Heat capacity at 298.15 K (cal/mol K): 38.492
Atomization energy at 0 K (kcal/mol): -2012.7194297751
Atomization energy at 298.15 K (kcal/mol): -2025.7960898261
Atomization enthalpy at 298.15 K (kcal/mol): -2038.244613368
Atomization free energy at 298.15 K (kcal/mol): -1867.0846310191