Molecule SMILES: CC1(C)OC2CCC1O2
Rotational constants A, B, C (GHz): 2.71693, 1.67488, 1.50635
Dipole moment mu (Debye): 1.6212
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1008.4252
Zero-point vibrational energy (Hartree): 0.183781
Internal energy at 0 K (Hartree): -424.250744
Internal energy at 298.15 K (Hartree): -424.242735
Enthalpy at 298.15 K (Hartree): -424.241791
Free energy at 298.15 K (Hartree): -424.282654
Heat capacity at 298.15 K (cal/mol K): 32.606
Atomization energy at 0 K (kcal/mol): -2002.3222331541
Atomization energy at 298.15 K (kcal/mol): -2015.96051376
Atomization enthalpy at 298.15 K (kcal/mol): -2027.815413788
Atomization free energy at 298.15 K (kcal/mol): -1859.464161723