Molecule SMILES: OC12CC3OC4C1C2C34
Rotational constants A, B, C (GHz): 3.3633, 1.82582, 1.59125
Dipole moment mu (Debye): 2.5792
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 869.0588
Zero-point vibrational energy (Hartree): 0.137773
Internal energy at 0 K (Hartree): -421.773719
Internal energy at 298.15 K (Hartree): -421.767446
Enthalpy at 298.15 K (Hartree): -421.766502
Free energy at 298.15 K (Hartree): -421.803872
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1703.6699922571
Atomization energy at 298.15 K (kcal/mol): -1714.8434175111
Atomization enthalpy at 298.15 K (kcal/mol): -1724.326333519
Atomization free energy at 298.15 K (kcal/mol): -1586.451311057