Molecule SMILES: O=C1CC(CN1)C1CO1
Rotational constants A, B, C (GHz): 4.40094, 0.98188, 0.89228
Dipole moment mu (Debye): 4.425
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1295.0793
Zero-point vibrational energy (Hartree): 0.149288
Internal energy at 0 K (Hartree): -439.107263
Internal energy at 298.15 K (Hartree): -439.099178
Enthalpy at 298.15 K (Hartree): -439.098233
Free energy at 298.15 K (Hartree): -439.14053
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1764.025062895
Atomization energy at 298.15 K (kcal/mol): -1774.9493670761
Atomization enthalpy at 298.15 K (kcal/mol): -1785.02465158
Atomization free energy at 298.15 K (kcal/mol): -1641.7668569161