Molecule SMILES: CC1CCNC(C=O)=N1
Rotational constants A, B, C (GHz): 3.08635, 1.17459, 0.88779
Dipole moment mu (Debye): 2.9206
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1307.8267
Zero-point vibrational energy (Hartree): 0.160346
Internal energy at 0 K (Hartree): -419.245552
Internal energy at 298.15 K (Hartree): -419.236803
Enthalpy at 298.15 K (Hartree): -419.235859
Free energy at 298.15 K (Hartree): -419.279128
Heat capacity at 298.15 K (cal/mol K): 32.606
Atomization energy at 0 K (kcal/mol): -1838.531716501
Atomization energy at 298.15 K (kcal/mol): -1849.9279074501
Atomization enthalpy at 298.15 K (kcal/mol): -1860.596815468
Atomization free energy at 298.15 K (kcal/mol): -1709.7298466701