Molecule SMILES: CC1(CNC=O)CC1O
Rotational constants A, B, C (GHz): 3.55814, 0.81949, 0.81096
Dipole moment mu (Debye): 4.272
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1493.4212
Zero-point vibrational energy (Hartree): 0.169248
Internal energy at 0 K (Hartree): -440.294365
Internal energy at 298.15 K (Hartree): -440.284239
Enthalpy at 298.15 K (Hartree): -440.283295
Free energy at 298.15 K (Hartree): -440.330514
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1881.0906318991
Atomization energy at 298.15 K (kcal/mol): -1892.5112956991
Atomization enthalpy at 298.15 K (kcal/mol): -1903.773199722
Atomization free energy at 298.15 K (kcal/mol): -1747.269945086