Molecule SMILES: O=C1CC23CC(OC2)C13
Rotational constants A, B, C (GHz): 3.28423, 1.52275, 1.42554
Dipole moment mu (Debye): 3.1707
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 956.5472
Zero-point vibrational energy (Hartree): 0.136841
Internal energy at 0 K (Hartree): -421.744802
Internal energy at 298.15 K (Hartree): -421.738105
Enthalpy at 298.15 K (Hartree): -421.737161
Free energy at 298.15 K (Hartree): -421.775747
Heat capacity at 298.15 K (cal/mol K): 27.591
Atomization energy at 0 K (kcal/mol): -1685.5243145041
Atomization energy at 298.15 K (kcal/mol): -1696.4316759421
Atomization enthalpy at 298.15 K (kcal/mol): -1705.91459195
Atomization free energy at 298.15 K (kcal/mol): -1568.8026204321