Molecule SMILES: CCC1(CCC1)C(C)O
Rotational constants A, B, C (GHz): 1.70535, 1.61357, 1.09212
Dipole moment mu (Debye): 1.4686
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1295.8101
Zero-point vibrational energy (Hartree): 0.227849
Internal energy at 0 K (Hartree): -389.487004
Internal energy at 298.15 K (Hartree): -389.476498
Enthalpy at 298.15 K (Hartree): -389.475554
Free energy at 298.15 K (Hartree): -389.521913
Heat capacity at 298.15 K (cal/mol K): 40.224
Atomization energy at 0 K (kcal/mol): -2286.5681224291
Atomization energy at 298.15 K (kcal/mol): -2302.1943515471
Atomization enthalpy at 298.15 K (kcal/mol): -2316.421235595
Atomization free energy at 298.15 K (kcal/mol): -2119.1060506171