Molecule SMILES: C1C2CC3NC3C3C2N13
Rotational constants A, B, C (GHz): 2.85485, 1.96981, 1.63141
Dipole moment mu (Debye): 2.8493
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 897.7925
Zero-point vibrational energy (Hartree): 0.164111
Internal energy at 0 K (Hartree): -382.00263
Internal energy at 298.15 K (Hartree): -381.9963
Enthalpy at 298.15 K (Hartree): -381.995356
Free energy at 298.15 K (Hartree): -382.032879
Heat capacity at 298.15 K (cal/mol K): 27.36
Atomization energy at 0 K (kcal/mol): -1822.771827966
Atomization energy at 298.15 K (kcal/mol): -1835.6865906951
Atomization enthalpy at 298.15 K (kcal/mol): -1846.355498713
Atomization free energy at 298.15 K (kcal/mol): -1692.138259364