Molecule SMILES: C1C2C1N1CC3C1CN23
Rotational constants A, B, C (GHz): 2.86227, 2.24893, 1.8048
Dipole moment mu (Debye): 0.2108
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 842.6953
Zero-point vibrational energy (Hartree): 0.163493
Internal energy at 0 K (Hartree): -381.957472
Internal energy at 298.15 K (Hartree): -381.951503
Enthalpy at 298.15 K (Hartree): -381.950559
Free energy at 298.15 K (Hartree): -381.987287
Heat capacity at 298.15 K (cal/mol K): 26.724
Atomization energy at 0 K (kcal/mol): -1794.434776544
Atomization energy at 298.15 K (kcal/mol): -1807.5760700221
Atomization enthalpy at 298.15 K (kcal/mol): -1818.24497804
Atomization free energy at 298.15 K (kcal/mol): -1663.528869036