Molecule SMILES: CC1CCN1C(=N)C=O
Rotational constants A, B, C (GHz): 3.1825, 1.09089, 0.86643
Dipole moment mu (Debye): 3.8064
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1342.953
Zero-point vibrational energy (Hartree): 0.158608
Internal energy at 0 K (Hartree): -419.206827
Internal energy at 298.15 K (Hartree): -419.197536
Enthalpy at 298.15 K (Hartree): -419.196592
Free energy at 298.15 K (Hartree): -419.241429
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1814.231430476
Atomization energy at 298.15 K (kcal/mol): -1825.2875115471
Atomization enthalpy at 298.15 K (kcal/mol): -1835.9564195651
Atomization free energy at 298.15 K (kcal/mol): -1686.073384879