Molecule SMILES: C1CNC=C(C1=O)C=O
Rotational constants A, B, C (GHz): 2.94212, 1.39075, 0.96922
Dipole moment mu (Debye): 8.4897
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1157.7708
Zero-point vibrational energy (Hartree): 0.125503
Internal energy at 0 K (Hartree): -437.935919
Internal energy at 298.15 K (Hartree): -437.927919
Enthalpy at 298.15 K (Hartree): -437.926975
Free energy at 298.15 K (Hartree): -437.968758
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1656.8477807131
Atomization energy at 298.15 K (kcal/mol): -1666.048317671
Atomization enthalpy at 298.15 K (kcal/mol): -1674.938237674
Atomization free energy at 298.15 K (kcal/mol): -1547.691962654