Molecule SMILES: CC#CC1=COC(=N)O1
Rotational constants A, B, C (GHz): 6.21371, 0.77787, 0.69433
Dipole moment mu (Debye): 4.3175
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1561.6329
Zero-point vibrational energy (Hartree): 0.099811
Internal energy at 0 K (Hartree): -436.682372
Internal energy at 298.15 K (Hartree): -436.673919
Enthalpy at 298.15 K (Hartree): -436.672975
Free energy at 298.15 K (Hartree): -436.717509
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1498.0873762041
Atomization energy at 298.15 K (kcal/mol): -1505.2265460971
Atomization enthalpy at 298.15 K (kcal/mol): -1512.9304740901
Atomization free energy at 298.15 K (kcal/mol): -1403.7445355991