Molecule SMILES: C1CC1(CNC=O)C=O
Rotational constants A, B, C (GHz): 2.37016, 1.29998, 0.96816
Dipole moment mu (Debye): 2.0887
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1230.8646
Zero-point vibrational energy (Hartree): 0.146868
Internal energy at 0 K (Hartree): -439.114899
Internal energy at 298.15 K (Hartree): -439.105774
Enthalpy at 298.15 K (Hartree): -439.10483
Free energy at 298.15 K (Hartree): -439.149416
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1768.816721619
Atomization energy at 298.15 K (kcal/mol): -1779.08841644
Atomization enthalpy at 298.15 K (kcal/mol): -1789.164328453
Atomization free energy at 298.15 K (kcal/mol): -1647.34290189