Molecule SMILES: CC1(CCOC=N1)C#C
Rotational constants A, B, C (GHz): 2.44903, 1.47391, 1.32891
Dipole moment mu (Debye): 2.0539
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1067.5623
Zero-point vibrational energy (Hartree): 0.147412
Internal energy at 0 K (Hartree): -401.930023
Internal energy at 298.15 K (Hartree): -401.921509
Enthalpy at 298.15 K (Hartree): -401.920565
Free energy at 298.15 K (Hartree): -401.962822
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1789.4812204981
Atomization energy at 298.15 K (kcal/mol): -1800.136950827
Atomization enthalpy at 298.15 K (kcal/mol): -1810.21286284
Atomization free energy at 298.15 K (kcal/mol): -1667.1853639791