Molecule SMILES: C#CC1=CCN=COC1
Rotational constants A, B, C (GHz): 3.45343, 1.23061, 0.97245
Dipole moment mu (Debye): 1.6949
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1179.304
Zero-point vibrational energy (Hartree): 0.124411
Internal energy at 0 K (Hartree): -400.713293
Internal energy at 298.15 K (Hartree): -400.705089
Enthalpy at 298.15 K (Hartree): -400.704145
Free energy at 298.15 K (Hartree): -400.746529
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1653.8238148421
Atomization energy at 298.15 K (kcal/mol): -1662.896967473
Atomization enthalpy at 298.15 K (kcal/mol): -1671.786887476
Atomization free energy at 298.15 K (kcal/mol): -1545.1731415281