Molecule SMILES: CN1CC(=CC(=O)C1)N
Rotational constants A, B, C (GHz): 1.82927, 1.77436, 0.92782
Dipole moment mu (Debye): 5.6057
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1250.4631
Zero-point vibrational energy (Hartree): 0.160143
Internal energy at 0 K (Hartree): -419.235484
Internal energy at 298.15 K (Hartree): -419.22675
Enthalpy at 298.15 K (Hartree): -419.225806
Free energy at 298.15 K (Hartree): -419.268515
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1832.213955889
Atomization energy at 298.15 K (kcal/mol): -1843.619559473
Atomization enthalpy at 298.15 K (kcal/mol): -1854.288467491
Atomization free energy at 298.15 K (kcal/mol): -1703.070093653