Molecule SMILES: CC1N2CC3C2C13C#C
Rotational constants A, B, C (GHz): 2.85915, 1.5654, 1.21898
Dipole moment mu (Debye): 1.0119
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1060.0335
Zero-point vibrational energy (Hartree): 0.147233
Internal energy at 0 K (Hartree): -364.704978
Internal energy at 298.15 K (Hartree): -364.697052
Enthalpy at 298.15 K (Hartree): -364.696108
Free energy at 298.15 K (Hartree): -364.737065
Heat capacity at 298.15 K (cal/mol K): 31.522
Atomization energy at 0 K (kcal/mol): -1784.939310356
Atomization energy at 298.15 K (kcal/mol): -1795.964643486
Atomization enthalpy at 298.15 K (kcal/mol): -1806.040555499
Atomization free energy at 298.15 K (kcal/mol): -1662.452691101