Molecule SMILES: CC12C3C4N1C2C34C#N
Rotational constants A, B, C (GHz): 4.71511, 1.19989, 1.16197
Dipole moment mu (Debye): 3.8625
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1069.7078
Zero-point vibrational energy (Hartree): 0.112245
Internal energy at 0 K (Hartree): -379.568784
Internal energy at 298.15 K (Hartree): -379.561499
Enthalpy at 298.15 K (Hartree): -379.560554
Free energy at 298.15 K (Hartree): -379.60042
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1551.21479818
Atomization energy at 298.15 K (kcal/mol): -1559.9760788381
Atomization enthalpy at 298.15 K (kcal/mol): -1568.272375327
Atomization free energy at 298.15 K (kcal/mol): -1448.193508105