Molecule SMILES: OC(C1CN1)C1CC1O
Rotational constants A, B, C (GHz): 3.65217, 0.94245, 0.85581
Dipole moment mu (Debye): 1.9671
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1394.0217
Zero-point vibrational energy (Hartree): 0.170681
Internal energy at 0 K (Hartree): -440.227387
Internal energy at 298.15 K (Hartree): -440.218221
Enthalpy at 298.15 K (Hartree): -440.217277
Free energy at 298.15 K (Hartree): -440.261847
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1839.0613340971
Atomization energy at 298.15 K (kcal/mol): -1851.0844065371
Atomization enthalpy at 298.15 K (kcal/mol): -1862.34631056
Atomization free energy at 298.15 K (kcal/mol): -1704.180784583