Molecule SMILES: C#CC1=CCOC=NC1
Rotational constants A, B, C (GHz): 3.50581, 1.20426, 0.97156
Dipole moment mu (Debye): 1.9822
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1183.7988
Zero-point vibrational energy (Hartree): 0.124449
Internal energy at 0 K (Hartree): -400.713223
Internal energy at 298.15 K (Hartree): -400.705047
Enthalpy at 298.15 K (Hartree): -400.704103
Free energy at 298.15 K (Hartree): -400.746321
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1653.7798892121
Atomization energy at 298.15 K (kcal/mol): -1662.870612095
Atomization enthalpy at 298.15 K (kcal/mol): -1671.760532098
Atomization free energy at 298.15 K (kcal/mol): -1545.0426196561