Molecule SMILES: C1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.96236, 3.76526, 3.68303
Dipole moment mu (Debye): 1.4317
Isotropic polarizability alpha (Bohr^3): 58.18
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0964
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 522.6969
Zero-point vibrational energy (Hartree): 0.128882
Internal energy at 0 K (Hartree): -308.516508
Internal energy at 298.15 K (Hartree): -308.511846
Enthalpy at 298.15 K (Hartree): -308.510902
Free energy at 298.15 K (Hartree): -308.544559
Heat capacity at 298.15 K (cal/mol K): 19.965
Atomization energy at 0 K (kcal/mol): -1486.639729517
Atomization energy at 298.15 K (kcal/mol): -1497.046338773
Atomization enthalpy at 298.15 K (kcal/mol): -1505.344517789
Atomization free energy at 298.15 K (kcal/mol): -1386.612284881