Molecule SMILES: CC#CC(C)(O)C#N
Rotational constants A, B, C (GHz): 3.0697, 1.2377, 1.07546
Dipole moment mu (Debye): 4.1247
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1161.0612
Zero-point vibrational energy (Hartree): 0.115399
Internal energy at 0 K (Hartree): -362.646537
Internal energy at 298.15 K (Hartree): -362.63697
Enthalpy at 298.15 K (Hartree): -362.636026
Free energy at 298.15 K (Hartree): -362.681896
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1515.7818749861
Atomization energy at 298.15 K (kcal/mol): -1523.1105525971
Atomization enthalpy at 298.15 K (kcal/mol): -1531.408104104
Atomization free energy at 298.15 K (kcal/mol): -1417.5905216841