Molecule SMILES: CC#CC1(O)C2CC1N2
Rotational constants A, B, C (GHz): 3.61072, 1.04085, 0.89417
Dipole moment mu (Debye): 3.1659
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1341.1282
Zero-point vibrational energy (Hartree): 0.14672
Internal energy at 0 K (Hartree): -401.84731
Internal energy at 298.15 K (Hartree): -401.838338
Enthalpy at 298.15 K (Hartree): -401.837393
Free energy at 298.15 K (Hartree): -401.882346
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1737.5780685811
Atomization energy at 298.15 K (kcal/mol): -1747.9463997881
Atomization enthalpy at 298.15 K (kcal/mol): -1758.021684292
Atomization free energy at 298.15 K (kcal/mol): -1616.685949695