Molecule SMILES: C#Cc1cocnc1=O
Rotational constants A, B, C (GHz): 3.14395, 1.52838, 1.02843
Dipole moment mu (Debye): 4.5913
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1044.8363
Zero-point vibrational energy (Hartree): 0.077555
Internal energy at 0 K (Hartree): -435.494008
Internal energy at 298.15 K (Hartree): -435.486746
Enthalpy at 298.15 K (Hartree): -435.485802
Free energy at 298.15 K (Hartree): -435.526104
Heat capacity at 298.15 K (cal/mol K): 26.744
Atomization energy at 0 K (kcal/mol): -1380.229890842
Atomization energy at 298.15 K (kcal/mol): -1386.339318466
Atomization enthalpy at 298.15 K (kcal/mol): -1392.857254449
Atomization free energy at 298.15 K (kcal/mol): -1297.34975714