Molecule SMILES: NC12CC1(OC2=O)C#C
Rotational constants A, B, C (GHz): 2.77089, 1.41356, 1.17791
Dipole moment mu (Debye): 3.4933
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1051.8544
Zero-point vibrational energy (Hartree): 0.099297
Internal energy at 0 K (Hartree): -436.639041
Internal energy at 298.15 K (Hartree): -436.630902
Enthalpy at 298.15 K (Hartree): -436.629958
Free energy at 298.15 K (Hartree): -436.671609
Heat capacity at 298.15 K (cal/mol K): 30.82
Atomization energy at 0 K (kcal/mol): -1470.8967837251
Atomization energy at 298.15 K (kcal/mol): -1478.232991444
Atomization enthalpy at 298.15 K (kcal/mol): -1485.936919437
Atomization free energy at 298.15 K (kcal/mol): -1374.941872499