Molecule SMILES: Cc1c(nno1)CC#C
Rotational constants A, B, C (GHz): 3.14373, 1.2529, 0.9522
Dipole moment mu (Debye): 3.79
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1182.5037
Zero-point vibrational energy (Hartree): 0.110376
Internal energy at 0 K (Hartree): -416.761901
Internal energy at 298.15 K (Hartree): -416.753261
Enthalpy at 298.15 K (Hartree): -416.752317
Free energy at 298.15 K (Hartree): -416.79607
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1535.7216009701
Atomization energy at 298.15 K (kcal/mol): -1543.6319794241
Atomization enthalpy at 298.15 K (kcal/mol): -1551.9289034221
Atomization free energy at 298.15 K (kcal/mol): -1434.0337675201