Molecule SMILES: CC1(O)COC2CCC12
Rotational constants A, B, C (GHz): 2.62326, 1.57198, 1.29769
Dipole moment mu (Debye): 1.7832
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1076.5315
Zero-point vibrational energy (Hartree): 0.182592
Internal energy at 0 K (Hartree): -424.222213
Internal energy at 298.15 K (Hartree): -424.213578
Enthalpy at 298.15 K (Hartree): -424.212634
Free energy at 298.15 K (Hartree): -424.255177
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -1984.4187738751
Atomization energy at 298.15 K (kcal/mol): -1997.664233847
Atomization enthalpy at 298.15 K (kcal/mol): -2009.519133875
Atomization free energy at 298.15 K (kcal/mol): -1842.2220969301