Molecule SMILES: OC1C2C3C(C#C)N2C13
Rotational constants A, B, C (GHz): 5.26385, 1.0782, 1.02917
Dipole moment mu (Debye): 1.6991
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1154.8001
Zero-point vibrational energy (Hartree): 0.12323
Internal energy at 0 K (Hartree): -400.6011
Internal energy at 298.15 K (Hartree): -400.593507
Enthalpy at 298.15 K (Hartree): -400.592563
Free energy at 298.15 K (Hartree): -400.633028
Heat capacity at 298.15 K (cal/mol K): 29.717
Atomization energy at 0 K (kcal/mol): -1583.421697605
Atomization energy at 298.15 K (kcal/mol): -1592.8782582351
Atomization enthalpy at 298.15 K (kcal/mol): -1601.768178238
Atomization free energy at 298.15 K (kcal/mol): -1473.9502425191