Molecule SMILES: CC1(CO1)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.05915, 1.57675, 1.35535
Dipole moment mu (Debye): 2.6553
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1109.9783
Zero-point vibrational energy (Hartree): 0.179913
Internal energy at 0 K (Hartree): -424.19469
Internal energy at 298.15 K (Hartree): -424.185017
Enthalpy at 298.15 K (Hartree): -424.184073
Free energy at 298.15 K (Hartree): -424.228616
Heat capacity at 298.15 K (cal/mol K): 37.18
Atomization energy at 0 K (kcal/mol): -1967.1478436681
Atomization energy at 298.15 K (kcal/mol): -1979.7419492981
Atomization enthalpy at 298.15 K (kcal/mol): -1991.596849326
Atomization free energy at 298.15 K (kcal/mol): -1825.554830381