Molecule SMILES: CC1CC2(C1)OC2CO
Rotational constants A, B, C (GHz): 3.57341, 0.90631, 0.83156
Dipole moment mu (Debye): 2.3019
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1467.1956
Zero-point vibrational energy (Hartree): 0.181047
Internal energy at 0 K (Hartree): -424.196423
Internal energy at 298.15 K (Hartree): -424.186959
Enthalpy at 298.15 K (Hartree): -424.186014
Free energy at 298.15 K (Hartree): -424.231255
Heat capacity at 298.15 K (cal/mol K): 35.408
Atomization energy at 0 K (kcal/mol): -1968.2353167651
Atomization energy at 298.15 K (kcal/mol): -1980.9605717761
Atomization enthalpy at 298.15 K (kcal/mol): -1992.814844295
Atomization free energy at 298.15 K (kcal/mol): -1827.210826632