Molecule SMILES: C#CC1C2NC2C2OC12
Rotational constants A, B, C (GHz): 2.99307, 1.62097, 1.30537
Dipole moment mu (Debye): 3.4184
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 981.2726
Zero-point vibrational energy (Hartree): 0.124686
Internal energy at 0 K (Hartree): -400.659727
Internal energy at 298.15 K (Hartree): -400.652511
Enthalpy at 298.15 K (Hartree): -400.651567
Free energy at 298.15 K (Hartree): -400.691347
Heat capacity at 298.15 K (cal/mol K): 28.708
Atomization energy at 0 K (kcal/mol): -1620.210667748
Atomization energy at 298.15 K (kcal/mol): -1629.9037992711
Atomization enthalpy at 298.15 K (kcal/mol): -1638.793719274
Atomization free energy at 298.15 K (kcal/mol): -1510.54593989