Molecule SMILES: CC#CC1NC2COC12
Rotational constants A, B, C (GHz): 3.6528, 0.97189, 0.87841
Dipole moment mu (Debye): 1.9064
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1388.4766
Zero-point vibrational energy (Hartree): 0.147208
Internal energy at 0 K (Hartree): -401.866153
Internal energy at 298.15 K (Hartree): -401.857327
Enthalpy at 298.15 K (Hartree): -401.856383
Free energy at 298.15 K (Hartree): -401.901742
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -1749.402220668
Atomization energy at 298.15 K (kcal/mol): -1759.8621681891
Atomization enthalpy at 298.15 K (kcal/mol): -1769.938080202
Atomization free energy at 298.15 K (kcal/mol): -1628.8571142591