Molecule SMILES: OC1CC(O)C1C1CN1
Rotational constants A, B, C (GHz): 2.05126, 1.55278, 0.98499
Dipole moment mu (Debye): 0.9437
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1217.8169
Zero-point vibrational energy (Hartree): 0.171181
Internal energy at 0 K (Hartree): -440.231852
Internal energy at 298.15 K (Hartree): -440.2228
Enthalpy at 298.15 K (Hartree): -440.221856
Free energy at 298.15 K (Hartree): -440.265719
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -1841.8631617821
Atomization energy at 298.15 K (kcal/mol): -1853.957770248
Atomization enthalpy at 298.15 K (kcal/mol): -1865.219674271
Atomization free energy at 298.15 K (kcal/mol): -1706.610499431