Molecule SMILES: CC#CC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 6.51101, 0.78958, 0.7073
Dipole moment mu (Debye): 3.9656
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1524.152
Zero-point vibrational energy (Hartree): 0.087733
Internal energy at 0 K (Hartree): -452.708545
Internal energy at 298.15 K (Hartree): -452.700227
Enthalpy at 298.15 K (Hartree): -452.699282
Free energy at 298.15 K (Hartree): -452.744063
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1365.9069979171
Atomization energy at 298.15 K (kcal/mol): -1372.241701272
Atomization enthalpy at 298.15 K (kcal/mol): -1379.352005751
Atomization free energy at 298.15 K (kcal/mol): -1278.1806122081