Molecule SMILES: CC(O)C#CC1(C)CN1
Rotational constants A, B, C (GHz): 3.4545, 0.70977, 0.65737
Dipole moment mu (Debye): 1.4211
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1787.707
Zero-point vibrational energy (Hartree): 0.168639
Internal energy at 0 K (Hartree): -403.096089
Internal energy at 298.15 K (Hartree): -403.08558
Enthalpy at 298.15 K (Hartree): -403.084636
Free energy at 298.15 K (Hartree): -403.132797
Heat capacity at 298.15 K (cal/mol K): 37.699
Atomization energy at 0 K (kcal/mol): -1893.3465101781
Atomization energy at 298.15 K (kcal/mol): -1904.52746554
Atomization enthalpy at 298.15 K (kcal/mol): -1915.789369563
Atomization free energy at 298.15 K (kcal/mol): -1760.132624568