Molecule SMILES: C#CC1NC2COC12
Rotational constants A, B, C (GHz): 4.14047, 1.77255, 1.50801
Dipole moment mu (Debye): 2.5777
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 852.3562
Zero-point vibrational energy (Hartree): 0.118877
Internal energy at 0 K (Hartree): -362.565691
Internal energy at 298.15 K (Hartree): -362.558735
Enthalpy at 298.15 K (Hartree): -362.557791
Free energy at 298.15 K (Hartree): -362.597018
Heat capacity at 298.15 K (cal/mol K): 26.476
Atomization energy at 0 K (kcal/mol): -1465.050282372
Atomization energy at 298.15 K (kcal/mol): -1474.0173859821
Atomization enthalpy at 298.15 K (kcal/mol): -1482.314937489
Atomization free energy at 298.15 K (kcal/mol): -1364.328812782