Molecule SMILES: CCC1(CC1)C(C)O
Rotational constants A, B, C (GHz): 2.40567, 1.77095, 1.31927
Dipole moment mu (Debye): 1.4305
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1068.7747
Zero-point vibrational energy (Hartree): 0.19873
Internal energy at 0 K (Hartree): -350.197942
Internal energy at 298.15 K (Hartree): -350.188377
Enthalpy at 298.15 K (Hartree): -350.187433
Free energy at 298.15 K (Hartree): -350.231797
Heat capacity at 298.15 K (cal/mol K): 36.231
Atomization energy at 0 K (kcal/mol): -2009.3697867331
Atomization energy at 298.15 K (kcal/mol): -2022.9202160791
Atomization enthalpy at 298.15 K (kcal/mol): -2035.368739621
Atomization free energy at 298.15 K (kcal/mol): -1863.744400612