Molecule SMILES: CC1CC2C(O)C2(C)O1
Rotational constants A, B, C (GHz): 2.34563, 1.50874, 1.27802
Dipole moment mu (Debye): 1.8922
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1129.9398
Zero-point vibrational energy (Hartree): 0.181912
Internal energy at 0 K (Hartree): -424.224903
Internal energy at 298.15 K (Hartree): -424.215932
Enthalpy at 298.15 K (Hartree): -424.214988
Free energy at 298.15 K (Hartree): -424.258086
Heat capacity at 298.15 K (cal/mol K): 35.057
Atomization energy at 0 K (kcal/mol): -1986.1067730851
Atomization energy at 298.15 K (kcal/mol): -1999.1413900331
Atomization enthalpy at 298.15 K (kcal/mol): -2010.996290061
Atomization free energy at 298.15 K (kcal/mol): -1844.047520611