Molecule SMILES: COC1(CC2NC12)C#C
Rotational constants A, B, C (GHz): 2.45169, 1.54452, 1.18116
Dipole moment mu (Debye): 1.9206
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1102.4893
Zero-point vibrational energy (Hartree): 0.145663
Internal energy at 0 K (Hartree): -401.8463
Internal energy at 298.15 K (Hartree): -401.837502
Enthalpy at 298.15 K (Hartree): -401.836558
Free energy at 298.15 K (Hartree): -401.87952
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -1736.944284491
Atomization energy at 298.15 K (kcal/mol): -1747.421802264
Atomization enthalpy at 298.15 K (kcal/mol): -1757.497714277
Atomization free energy at 298.15 K (kcal/mol): -1614.912609261