Molecule SMILES: CC#CC1(C)CN=CO1
Rotational constants A, B, C (GHz): 3.13712, 0.99575, 0.92414
Dipole moment mu (Debye): 2.2695
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1368.4603
Zero-point vibrational energy (Hartree): 0.146276
Internal energy at 0 K (Hartree): -401.944464
Internal energy at 298.15 K (Hartree): -401.93497
Enthalpy at 298.15 K (Hartree): -401.934025
Free energy at 298.15 K (Hartree): -401.980641
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1798.543077967
Atomization energy at 298.15 K (kcal/mol): -1808.5838494761
Atomization enthalpy at 298.15 K (kcal/mol): -1818.65913398
Atomization free energy at 298.15 K (kcal/mol): -1678.3669468501