Molecule SMILES: CN1CCc2c1[nH]nc2
Rotational constants A, B, C (GHz): 2.99361, 1.66761, 1.10688
Dipole moment mu (Debye): 3.3377
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1078.3499
Zero-point vibrational energy (Hartree): 0.151412
Internal energy at 0 K (Hartree): -398.136807
Internal energy at 298.15 K (Hartree): -398.129129
Enthalpy at 298.15 K (Hartree): -398.128185
Free energy at 298.15 K (Hartree): -398.168835
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1758.364931715
Atomization energy at 298.15 K (kcal/mol): -1769.544632059
Atomization enthalpy at 298.15 K (kcal/mol): -1779.620544072
Atomization free energy at 298.15 K (kcal/mol): -1635.225075591