Molecule SMILES: CC1CC2(CC2)OCO1
Rotational constants A, B, C (GHz): 2.98956, 1.32593, 1.05596
Dipole moment mu (Debye): 1.72
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1208.3536
Zero-point vibrational energy (Hartree): 0.183127
Internal energy at 0 K (Hartree): -424.224186
Internal energy at 298.15 K (Hartree): -424.21582
Enthalpy at 298.15 K (Hartree): -424.214876
Free energy at 298.15 K (Hartree): -424.256762
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1985.656849132
Atomization energy at 298.15 K (kcal/mol): -1999.0711090251
Atomization enthalpy at 298.15 K (kcal/mol): -2010.926009053
Atomization free energy at 298.15 K (kcal/mol): -1843.2166986951