Molecule SMILES: OC1CC2(NC12)C#C
Rotational constants A, B, C (GHz): 6.10238, 1.36521, 1.2511
Dipole moment mu (Debye): 2.0964
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 952.8523
Zero-point vibrational energy (Hartree): 0.118467
Internal energy at 0 K (Hartree): -362.580935
Internal energy at 298.15 K (Hartree): -362.573651
Enthalpy at 298.15 K (Hartree): -362.572707
Free energy at 298.15 K (Hartree): -362.612217
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1474.6160295681
Atomization energy at 298.15 K (kcal/mol): -1483.377310226
Atomization enthalpy at 298.15 K (kcal/mol): -1491.674861733
Atomization free energy at 298.15 K (kcal/mol): -1373.8663220731