Molecule SMILES: C#CC12CC1N=COC2
Rotational constants A, B, C (GHz): 3.53558, 1.36979, 1.16386
Dipole moment mu (Debye): 1.4686
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1051.8229
Zero-point vibrational energy (Hartree): 0.124964
Internal energy at 0 K (Hartree): -400.710057
Internal energy at 298.15 K (Hartree): -400.702387
Enthalpy at 298.15 K (Hartree): -400.701442
Free energy at 298.15 K (Hartree): -400.742109
Heat capacity at 298.15 K (cal/mol K): 29.627
Atomization energy at 0 K (kcal/mol): -1651.793195718
Atomization energy at 298.15 K (kcal/mol): -1661.201438155
Atomization enthalpy at 298.15 K (kcal/mol): -1670.090730649
Atomization free energy at 298.15 K (kcal/mol): -1542.3995517481