Molecule SMILES: CC1(O)C(O)C1C1CN1
Rotational constants A, B, C (GHz): 2.65886, 1.20796, 1.12346
Dipole moment mu (Debye): 3.0875
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1200.6722
Zero-point vibrational energy (Hartree): 0.169444
Internal energy at 0 K (Hartree): -440.228949
Internal energy at 298.15 K (Hartree): -440.219255
Enthalpy at 298.15 K (Hartree): -440.218311
Free energy at 298.15 K (Hartree): -440.263067
Heat capacity at 298.15 K (cal/mol K): 36.456
Atomization energy at 0 K (kcal/mol): -1840.0415031551
Atomization energy at 298.15 K (kcal/mol): -1851.733250843
Atomization enthalpy at 298.15 K (kcal/mol): -1862.9951548661
Atomization free energy at 298.15 K (kcal/mol): -1704.946345563