Molecule SMILES: OC1C2CN3C2C13C#C
Rotational constants A, B, C (GHz): 2.87956, 1.62165, 1.25625
Dipole moment mu (Debye): 3.2903
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1004.7747
Zero-point vibrational energy (Hartree): 0.123586
Internal energy at 0 K (Hartree): -400.63968
Internal energy at 298.15 K (Hartree): -400.631996
Enthalpy at 298.15 K (Hartree): -400.631051
Free energy at 298.15 K (Hartree): -400.671553
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1607.630994825
Atomization energy at 298.15 K (kcal/mol): -1617.0304521361
Atomization enthalpy at 298.15 K (kcal/mol): -1625.91974463
Atomization free energy at 298.15 K (kcal/mol): -1498.1250267441