Molecule SMILES: N#CC12CC3C(N1)C23
Rotational constants A, B, C (GHz): 4.95006, 1.81687, 1.6524
Dipole moment mu (Debye): 4.6794
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 782.2747
Zero-point vibrational energy (Hartree): 0.109286
Internal energy at 0 K (Hartree): -341.525749
Internal energy at 298.15 K (Hartree): -341.519769
Enthalpy at 298.15 K (Hartree): -341.518824
Free energy at 298.15 K (Hartree): -341.555717
Heat capacity at 298.15 K (cal/mol K): 23.713
Atomization energy at 0 K (kcal/mol): -1428.057999313
Atomization energy at 298.15 K (kcal/mol): -1436.748998963
Atomization enthalpy at 298.15 K (kcal/mol): -1444.452926956
Atomization free energy at 298.15 K (kcal/mol): -1333.117142631