Molecule SMILES: C#CCOC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.52715, 0.81915, 0.80536
Dipole moment mu (Debye): 1.372
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1446.1057
Zero-point vibrational energy (Hartree): 0.14663
Internal energy at 0 K (Hartree): -401.818707
Internal energy at 298.15 K (Hartree): -401.810306
Enthalpy at 298.15 K (Hartree): -401.809362
Free energy at 298.15 K (Hartree): -401.852754
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -1719.6294286541
Atomization energy at 298.15 K (kcal/mol): -1730.3560675001
Atomization enthalpy at 298.15 K (kcal/mol): -1740.431979513
Atomization free energy at 298.15 K (kcal/mol): -1598.116703367