Molecule SMILES: CC1(C)C2OC11COC21
Rotational constants A, B, C (GHz): 2.59703, 1.81849, 1.46958
Dipole moment mu (Debye): 0.8714
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 974.729
Zero-point vibrational energy (Hartree): 0.156442
Internal energy at 0 K (Hartree): -422.852165
Internal energy at 298.15 K (Hartree): -422.843991
Enthalpy at 298.15 K (Hartree): -422.843047
Free energy at 298.15 K (Hartree): -422.884106
Heat capacity at 298.15 K (cal/mol K): 32.824
Atomization energy at 0 K (kcal/mol): -1752.5529433571
Atomization energy at 298.15 K (kcal/mol): -1764.3105794901
Atomization enthalpy at 298.15 K (kcal/mol): -1774.9794875081
Atomization free energy at 298.15 K (kcal/mol): -1623.085286477