Molecule SMILES: c1cncc2c1CCC2
Rotational constants A, B, C (GHz): 3.648, 1.50211, 1.09375
Dipole moment mu (Debye): 2.7582
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1088.5905
Zero-point vibrational energy (Hartree): 0.152456
Internal energy at 0 K (Hartree): -364.895559
Internal energy at 298.15 K (Hartree): -364.888824
Enthalpy at 298.15 K (Hartree): -364.88788
Free energy at 298.15 K (Hartree): -364.926617
Heat capacity at 298.15 K (cal/mol K): 27.169
Atomization energy at 0 K (kcal/mol): -1904.530603085
Atomization energy at 298.15 K (kcal/mol): -1916.3032994341
Atomization enthalpy at 298.15 K (kcal/mol): -1926.379211447
Atomization free energy at 298.15 K (kcal/mol): -1781.3982770691