Molecule SMILES: O=CCN1C2C3NC2C13
Rotational constants A, B, C (GHz): 5.71683, 0.90834, 0.89376
Dipole moment mu (Debye): 1.7155
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1297.6117
Zero-point vibrational energy (Hartree): 0.135129
Internal energy at 0 K (Hartree): -417.880311
Internal energy at 298.15 K (Hartree): -417.872741
Enthalpy at 298.15 K (Hartree): -417.871797
Free energy at 298.15 K (Hartree): -417.913374
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1609.682321746
Atomization energy at 298.15 K (kcal/mol): -1620.041240318
Atomization enthalpy at 298.15 K (kcal/mol): -1629.524156326
Atomization free energy at 298.15 K (kcal/mol): -1493.92950157