Molecule SMILES: C#CCC12CC1C1CN21
Rotational constants A, B, C (GHz): 4.6535, 1.1015, 1.01998
Dipole moment mu (Debye): 1.2082
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1192.4561
Zero-point vibrational energy (Hartree): 0.146546
Internal energy at 0 K (Hartree): -364.688251
Internal energy at 298.15 K (Hartree): -364.680203
Enthalpy at 298.15 K (Hartree): -364.679259
Free energy at 298.15 K (Hartree): -364.720902
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1774.442967313
Atomization energy at 298.15 K (kcal/mol): -1785.3917443451
Atomization enthalpy at 298.15 K (kcal/mol): -1795.467656358
Atomization free energy at 298.15 K (kcal/mol): -1652.3102631341