Molecule SMILES: C#CC12C3NC1COC23
Rotational constants A, B, C (GHz): 3.23575, 1.46279, 1.38015
Dipole moment mu (Debye): 0.4288
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 981.638
Zero-point vibrational energy (Hartree): 0.125567
Internal energy at 0 K (Hartree): -400.663984
Internal energy at 298.15 K (Hartree): -400.65698
Enthalpy at 298.15 K (Hartree): -400.656036
Free energy at 298.15 K (Hartree): -400.695256
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1622.8819735611
Atomization energy at 298.15 K (kcal/mol): -1632.708136992
Atomization enthalpy at 298.15 K (kcal/mol): -1641.598056995
Atomization free energy at 298.15 K (kcal/mol): -1512.998872571