Molecule SMILES: O=CC#CC1CC2CN12
Rotational constants A, B, C (GHz): 5.13053, 0.74132, 0.70562
Dipole moment mu (Debye): 3.2937
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1564.8965
Zero-point vibrational energy (Hartree): 0.123577
Internal energy at 0 K (Hartree): -400.671952
Internal energy at 298.15 K (Hartree): -400.663564
Enthalpy at 298.15 K (Hartree): -400.66262
Free energy at 298.15 K (Hartree): -400.706461
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1627.881965273
Atomization energy at 298.15 K (kcal/mol): -1636.8396562481
Atomization enthalpy at 298.15 K (kcal/mol): -1645.729576251
Atomization free energy at 298.15 K (kcal/mol): -1520.0301109161