Molecule SMILES: N#CCC12CC3CN1C23
Rotational constants A, B, C (GHz): 3.9009, 1.15513, 1.14117
Dipole moment mu (Debye): 4.7475
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1119.6656
Zero-point vibrational energy (Hartree): 0.137417
Internal energy at 0 K (Hartree): -380.817883
Internal energy at 298.15 K (Hartree): -380.810498
Enthalpy at 298.15 K (Hartree): -380.809554
Free energy at 298.15 K (Hartree): -380.850306
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1707.184042657
Atomization energy at 298.15 K (kcal/mol): -1717.6596779031
Atomization enthalpy at 298.15 K (kcal/mol): -1727.142593911
Atomization free energy at 298.15 K (kcal/mol): -1591.285640393