Molecule SMILES: NC(=O)CC1CC1CO
Rotational constants A, B, C (GHz): 4.09326, 0.71544, 0.65179
Dipole moment mu (Debye): 2.6997
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1697.888
Zero-point vibrational energy (Hartree): 0.169596
Internal energy at 0 K (Hartree): -440.298121
Internal energy at 298.15 K (Hartree): -440.287719
Enthalpy at 298.15 K (Hartree): -440.286775
Free energy at 298.15 K (Hartree): -440.334902
Heat capacity at 298.15 K (cal/mol K): 36.856
Atomization energy at 0 K (kcal/mol): -1883.447555703
Atomization energy at 298.15 K (kcal/mol): -1894.695027019
Atomization enthalpy at 298.15 K (kcal/mol): -1905.956931042
Atomization free energy at 298.15 K (kcal/mol): -1750.0234545781