Molecule SMILES: CC#CC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.31032, 1.01073, 0.8421
Dipole moment mu (Debye): 2.683
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1381.5232
Zero-point vibrational energy (Hartree): 0.122798
Internal energy at 0 K (Hartree): -400.695343
Internal energy at 298.15 K (Hartree): -400.686626
Enthalpy at 298.15 K (Hartree): -400.685681
Free energy at 298.15 K (Hartree): -400.73007
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1642.560028292
Atomization energy at 298.15 K (kcal/mol): -1651.3112688061
Atomization enthalpy at 298.15 K (kcal/mol): -1660.2005613
Atomization free energy at 298.15 K (kcal/mol): -1534.8449708971