Molecule SMILES: CC1(O)C(O)C1N1CC1
Rotational constants A, B, C (GHz): 2.38952, 1.26346, 1.08516
Dipole moment mu (Debye): 1.5365
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1224.8256
Zero-point vibrational energy (Hartree): 0.168419
Internal energy at 0 K (Hartree): -440.225545
Internal energy at 298.15 K (Hartree): -440.215862
Enthalpy at 298.15 K (Hartree): -440.214917
Free energy at 298.15 K (Hartree): -440.259979
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -1837.9054625191
Atomization energy at 298.15 K (kcal/mol): -1849.604112806
Atomization enthalpy at 298.15 K (kcal/mol): -1860.86538932
Atomization free energy at 298.15 K (kcal/mol): -1703.008597771