Molecule SMILES: CC12OCCC11CC2C1
Rotational constants A, B, C (GHz): 2.4867, 1.94252, 1.58787
Dipole moment mu (Debye): 1.3786
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 967.7737
Zero-point vibrational energy (Hartree): 0.184156
Internal energy at 0 K (Hartree): -387.025729
Internal energy at 298.15 K (Hartree): -387.018164
Enthalpy at 298.15 K (Hartree): -387.01722
Free energy at 298.15 K (Hartree): -387.057216
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1997.7991482821
Atomization energy at 298.15 K (kcal/mol): -2011.716670393
Atomization enthalpy at 298.15 K (kcal/mol): -2023.571570421
Atomization free energy at 298.15 K (kcal/mol): -1854.931664216