Molecule SMILES: CCC1C2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.3296, 1.46945, 1.17207
Dipole moment mu (Debye): 1.8134
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1163.3576
Zero-point vibrational energy (Hartree): 0.183258
Internal energy at 0 K (Hartree): -424.202989
Internal energy at 298.15 K (Hartree): -424.194368
Enthalpy at 298.15 K (Hartree): -424.193424
Free energy at 298.15 K (Hartree): -424.236256
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -1972.3555408591
Atomization energy at 298.15 K (kcal/mol): -1985.6097859571
Atomization enthalpy at 298.15 K (kcal/mol): -1997.464685985
Atomization free energy at 298.15 K (kcal/mol): -1830.3489991411