Molecule SMILES: OC12CC3N(C1)C23C#C
Rotational constants A, B, C (GHz): 2.68444, 1.58085, 1.32968
Dipole moment mu (Debye): 2.5393
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1003.0864
Zero-point vibrational energy (Hartree): 0.123519
Internal energy at 0 K (Hartree): -400.646263
Internal energy at 298.15 K (Hartree): -400.638623
Enthalpy at 298.15 K (Hartree): -400.637678
Free energy at 298.15 K (Hartree): -400.678048
Heat capacity at 298.15 K (cal/mol K): 30.48
Atomization energy at 0 K (kcal/mol): -1611.761886572
Atomization energy at 298.15 K (kcal/mol): -1621.1889542791
Atomization enthalpy at 298.15 K (kcal/mol): -1630.078246773
Atomization free energy at 298.15 K (kcal/mol): -1502.2006976991