Molecule SMILES: CC1OCC11C2CC1O2
Rotational constants A, B, C (GHz): 3.04383, 1.49778, 1.19001
Dipole moment mu (Debye): 1.9759
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1073.6832
Zero-point vibrational energy (Hartree): 0.158535
Internal energy at 0 K (Hartree): -422.931924
Internal energy at 298.15 K (Hartree): -422.923999
Enthalpy at 298.15 K (Hartree): -422.923055
Free energy at 298.15 K (Hartree): -422.964552
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1802.6024336881
Atomization energy at 298.15 K (kcal/mol): -1814.516319562
Atomization enthalpy at 298.15 K (kcal/mol): -1825.18522758
Atomization free energy at 298.15 K (kcal/mol): -1673.5658754911