Molecule SMILES: CC12OC3CC1COC23
Rotational constants A, B, C (GHz): 2.42978, 2.10525, 1.68516
Dipole moment mu (Debye): 1.2124
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 905.4902
Zero-point vibrational energy (Hartree): 0.161451
Internal energy at 0 K (Hartree): -423.014503
Internal energy at 298.15 K (Hartree): -423.007543
Enthalpy at 298.15 K (Hartree): -423.006599
Free energy at 298.15 K (Hartree): -423.045433
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1854.4214993991
Atomization energy at 298.15 K (kcal/mol): -1866.9409314581
Atomization enthalpy at 298.15 K (kcal/mol): -1877.609839476
Atomization free energy at 298.15 K (kcal/mol): -1724.3194309201