Molecule SMILES: C1CC1C12NC3C1NC23
Rotational constants A, B, C (GHz): 3.69414, 1.3323, 1.21034
Dipole moment mu (Debye): 1.2473
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1088.9238
Zero-point vibrational energy (Hartree): 0.161089
Internal energy at 0 K (Hartree): -381.936699
Internal energy at 298.15 K (Hartree): -381.929429
Enthalpy at 298.15 K (Hartree): -381.928485
Free energy at 298.15 K (Hartree): -381.968719
Heat capacity at 298.15 K (cal/mol K): 29.267
Atomization energy at 0 K (kcal/mol): -1781.399532087
Atomization energy at 298.15 K (kcal/mol): -1793.7244363561
Atomization enthalpy at 298.15 K (kcal/mol): -1804.393344374
Atomization free energy at 298.15 K (kcal/mol): -1651.8772819241