Molecule SMILES: COC1CN(C1)CC#C
Rotational constants A, B, C (GHz): 5.20087, 0.74627, 0.69854
Dipole moment mu (Debye): 1.9707
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1643.6912
Zero-point vibrational energy (Hartree): 0.168298
Internal energy at 0 K (Hartree): -403.067196
Internal energy at 298.15 K (Hartree): -403.057391
Enthalpy at 298.15 K (Hartree): -403.056447
Free energy at 298.15 K (Hartree): -403.102526
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1875.215892641
Atomization energy at 298.15 K (kcal/mol): -1886.838614339
Atomization enthalpy at 298.15 K (kcal/mol): -1898.100518362
Atomization free energy at 298.15 K (kcal/mol): -1741.1372996291