Molecule SMILES: Cn1cnc2c1c[nH]n2
Rotational constants A, B, C (GHz): 3.51605, 1.67566, 1.14302
Dipole moment mu (Debye): 5.5761
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1003.1946
Zero-point vibrational energy (Hartree): 0.116794
Internal energy at 0 K (Hartree): -413.01057
Internal energy at 298.15 K (Hartree): -413.003545
Enthalpy at 298.15 K (Hartree): -413.002601
Free energy at 298.15 K (Hartree): -413.042123
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1530.888526652
Atomization energy at 298.15 K (kcal/mol): -1539.811704632
Atomization enthalpy at 298.15 K (kcal/mol): -1548.10862863
Atomization free energy at 298.15 K (kcal/mol): -1427.198939492