Molecule SMILES: CCC1(CC1C)C(C)O
Rotational constants A, B, C (GHz): 1.63966, 1.41065, 1.06422
Dipole moment mu (Debye): 1.4747
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1370.8175
Zero-point vibrational energy (Hartree): 0.226583
Internal energy at 0 K (Hartree): -389.486215
Internal energy at 298.15 K (Hartree): -389.475024
Enthalpy at 298.15 K (Hartree): -389.47408
Free energy at 298.15 K (Hartree): -389.522063
Heat capacity at 298.15 K (cal/mol K): 41.951
Atomization energy at 0 K (kcal/mol): -2286.0730178281
Atomization energy at 298.15 K (kcal/mol): -2301.2694032811
Atomization enthalpy at 298.15 K (kcal/mol): -2315.496287329
Atomization free energy at 298.15 K (kcal/mol): -2119.2001769671