Molecule SMILES: CC#CCC(O)C#N
Rotational constants A, B, C (GHz): 6.82243, 0.82506, 0.76097
Dipole moment mu (Debye): 3.7634
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1440.2934
Zero-point vibrational energy (Hartree): 0.116245
Internal energy at 0 K (Hartree): -362.645991
Internal energy at 298.15 K (Hartree): -362.636493
Enthalpy at 298.15 K (Hartree): -362.635549
Free energy at 298.15 K (Hartree): -362.682012
Heat capacity at 298.15 K (cal/mol K): 31.515
Atomization energy at 0 K (kcal/mol): -1515.439255072
Atomization energy at 298.15 K (kcal/mol): -1522.811230804
Atomization enthalpy at 298.15 K (kcal/mol): -1531.108782311
Atomization free energy at 298.15 K (kcal/mol): -1417.663312728