Molecule SMILES: CC1(O)CC11CC2OC12
Rotational constants A, B, C (GHz): 2.97385, 1.34588, 1.22509
Dipole moment mu (Debye): 2.8363
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1104.2844
Zero-point vibrational energy (Hartree): 0.157081
Internal energy at 0 K (Hartree): -422.964989
Internal energy at 298.15 K (Hartree): -422.956395
Enthalpy at 298.15 K (Hartree): -422.95545
Free energy at 298.15 K (Hartree): -422.997793
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1823.3510187731
Atomization energy at 298.15 K (kcal/mol): -1834.8451011261
Atomization enthalpy at 298.15 K (kcal/mol): -1845.513381635
Atomization free energy at 298.15 K (kcal/mol): -1694.4249021601