Molecule SMILES: CCN1CCN=C1C=O
Rotational constants A, B, C (GHz): 2.09499, 1.65722, 1.02234
Dipole moment mu (Debye): 2.8406
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1506
Electronic spatial extent r2 (Bohr^2): 1192.4213
Zero-point vibrational energy (Hartree): 0.159504
Internal energy at 0 K (Hartree): -419.228758
Internal energy at 298.15 K (Hartree): -419.219566
Enthalpy at 298.15 K (Hartree): -419.218621
Free energy at 298.15 K (Hartree): -419.263582
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1827.993330355
Atomization energy at 298.15 K (kcal/mol): -1839.111534817
Atomization enthalpy at 298.15 K (kcal/mol): -1849.779815326
Atomization free energy at 298.15 K (kcal/mol): -1699.974591756