Molecule SMILES: CCC(O)C#CCC#N
Rotational constants A, B, C (GHz): 3.51751, 0.60554, 0.56534
Dipole moment mu (Debye): 2.492
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1972.55
Zero-point vibrational energy (Hartree): 0.14515
Internal energy at 0 K (Hartree): -401.931873
Internal energy at 298.15 K (Hartree): -401.921325
Enthalpy at 298.15 K (Hartree): -401.920381
Free energy at 298.15 K (Hartree): -401.969687
Heat capacity at 298.15 K (cal/mol K): 36.174
Atomization energy at 0 K (kcal/mol): -1790.6421121481
Atomization energy at 298.15 K (kcal/mol): -1800.0214891711
Atomization enthalpy at 298.15 K (kcal/mol): -1810.097401184
Atomization free energy at 298.15 K (kcal/mol): -1671.4932132641