Molecule SMILES: C(CC#CC#N)C=O
Rotational constants A, B, C (GHz): 14.49077, 0.5884, 0.57485
Dipole moment mu (Debye): 3.466
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1751.7769
Zero-point vibrational energy (Hartree): 0.093582
Internal energy at 0 K (Hartree): -361.459116
Internal energy at 298.15 K (Hartree): -361.450648
Enthalpy at 298.15 K (Hartree): -361.449703
Free energy at 298.15 K (Hartree): -361.493546
Heat capacity at 298.15 K (cal/mol K): 27.8
Atomization energy at 0 K (kcal/mol): -1398.516130611
Atomization energy at 298.15 K (kcal/mol): -1404.757335125
Atomization enthalpy at 298.15 K (kcal/mol): -1411.868267113
Atomization free energy at 298.15 K (kcal/mol): -1313.11278322