Molecule SMILES: CC1(CC1)c2[nH]ccn2
Rotational constants A, B, C (GHz): 3.54033, 1.30772, 1.03947
Dipole moment mu (Debye): 3.2795
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1175.2914
Zero-point vibrational energy (Hartree): 0.161203
Internal energy at 0 K (Hartree): -382.106118
Internal energy at 298.15 K (Hartree): -382.097958
Enthalpy at 298.15 K (Hartree): -382.097014
Free energy at 298.15 K (Hartree): -382.139086
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1887.711479358
Atomization energy at 298.15 K (kcal/mol): -1899.4779006171
Atomization enthalpy at 298.15 K (kcal/mol): -1910.146808635
Atomization free energy at 298.15 K (kcal/mol): -1758.7841077271