Molecule SMILES: C1CC2(C1)CCOCO2
Rotational constants A, B, C (GHz): 3.35339, 1.29168, 1.16565
Dipole moment mu (Debye): 1.8113
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1143.1679
Zero-point vibrational energy (Hartree): 0.184711
Internal energy at 0 K (Hartree): -424.222962
Internal energy at 298.15 K (Hartree): -424.215152
Enthalpy at 298.15 K (Hartree): -424.214208
Free energy at 298.15 K (Hartree): -424.255085
Heat capacity at 298.15 K (cal/mol K): 31.4
Atomization energy at 0 K (kcal/mol): -1984.8887781161
Atomization energy at 298.15 K (kcal/mol): -1998.6519330131
Atomization enthalpy at 298.15 K (kcal/mol): -2010.506833041
Atomization free energy at 298.15 K (kcal/mol): -1842.1643661021