Molecule SMILES: CC1OCC2C3CC12O3
Rotational constants A, B, C (GHz): 2.7502, 1.74964, 1.34776
Dipole moment mu (Debye): 1.2353
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1000.2719
Zero-point vibrational energy (Hartree): 0.159677
Internal energy at 0 K (Hartree): -422.928568
Internal energy at 298.15 K (Hartree): -422.921072
Enthalpy at 298.15 K (Hartree): -422.920127
Free energy at 298.15 K (Hartree): -422.960364
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1800.4965134841
Atomization energy at 298.15 K (kcal/mol): -1812.679600719
Atomization enthalpy at 298.15 K (kcal/mol): -1823.347881228
Atomization free energy at 298.15 K (kcal/mol): -1670.9378677991