Molecule SMILES: CC1(C)CC(O)C2OC12
Rotational constants A, B, C (GHz): 2.66439, 1.36531, 1.22107
Dipole moment mu (Debye): 1.8953
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1142.1475
Zero-point vibrational energy (Hartree): 0.181786
Internal energy at 0 K (Hartree): -424.226119
Internal energy at 298.15 K (Hartree): -424.217128
Enthalpy at 298.15 K (Hartree): -424.216184
Free energy at 298.15 K (Hartree): -424.259277
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -1986.8698240291
Atomization energy at 298.15 K (kcal/mol): -1999.8918907971
Atomization enthalpy at 298.15 K (kcal/mol): -2011.746790825
Atomization free energy at 298.15 K (kcal/mol): -1844.7948838301