Molecule SMILES: N=C1CCC=CN1C=O
Rotational constants A, B, C (GHz): 2.65295, 1.51655, 1.01016
Dipole moment mu (Debye): 2.2886
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1142.9073
Zero-point vibrational energy (Hartree): 0.138239
Internal energy at 0 K (Hartree): -418.055804
Internal energy at 298.15 K (Hartree): -418.048069
Enthalpy at 298.15 K (Hartree): -418.047125
Free energy at 298.15 K (Hartree): -418.08819
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1719.8057586831
Atomization energy at 298.15 K (kcal/mol): -1730.06113827
Atomization enthalpy at 298.15 K (kcal/mol): -1739.544054278
Atomization free energy at 298.15 K (kcal/mol): -1603.628114914