Molecule SMILES: CC(C=O)C#CC1CN1
Rotational constants A, B, C (GHz): 3.50004, 0.67596, 0.5994
Dipole moment mu (Debye): 2.3435
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1842.8112
Zero-point vibrational energy (Hartree): 0.145615
Internal energy at 0 K (Hartree): -401.900622
Internal energy at 298.15 K (Hartree): -401.890661
Enthalpy at 298.15 K (Hartree): -401.889717
Free energy at 298.15 K (Hartree): -401.937921
Heat capacity at 298.15 K (cal/mol K): 34.128
Atomization energy at 0 K (kcal/mol): -1771.0318283891
Atomization energy at 298.15 K (kcal/mol): -1780.7795531951
Atomization enthalpy at 298.15 K (kcal/mol): -1790.855465208
Atomization free energy at 298.15 K (kcal/mol): -1651.55976237