Molecule SMILES: C#CC1=CCC(=NO)C1
Rotational constants A, B, C (GHz): 5.88646, 0.85169, 0.75087
Dipole moment mu (Debye): 0.4221
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1431.0377
Zero-point vibrational energy (Hartree): 0.122767
Internal energy at 0 K (Hartree): -400.695376
Internal energy at 298.15 K (Hartree): -400.686861
Enthalpy at 298.15 K (Hartree): -400.685917
Free energy at 298.15 K (Hartree): -400.728688
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1642.580736089
Atomization energy at 298.15 K (kcal/mol): -1651.458733421
Atomization enthalpy at 298.15 K (kcal/mol): -1660.348653424
Atomization free energy at 298.15 K (kcal/mol): -1533.977753459