Molecule SMILES: CC1CC(CNC=O)O1
Rotational constants A, B, C (GHz): 4.8745, 0.72157, 0.68423
Dipole moment mu (Debye): 3.7978
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1673.3307
Zero-point vibrational energy (Hartree): 0.17043
Internal energy at 0 K (Hartree): -440.302089
Internal energy at 298.15 K (Hartree): -440.292504
Enthalpy at 298.15 K (Hartree): -440.29156
Free energy at 298.15 K (Hartree): -440.338323
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -1885.9375114151
Atomization energy at 298.15 K (kcal/mol): -1897.6976575841
Atomization enthalpy at 298.15 K (kcal/mol): -1908.9595616071
Atomization free energy at 298.15 K (kcal/mol): -1752.1701628671