Molecule SMILES: CCC(O)C#CC#N
Rotational constants A, B, C (GHz): 6.36293, 0.77941, 0.71565
Dipole moment mu (Debye): 4.3623
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1509.017
Zero-point vibrational energy (Hartree): 0.117198
Internal energy at 0 K (Hartree): -362.649749
Internal energy at 298.15 K (Hartree): -362.640778
Enthalpy at 298.15 K (Hartree): -362.639834
Free energy at 298.15 K (Hartree): -362.683848
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1517.797433894
Atomization energy at 298.15 K (kcal/mol): -1525.500106869
Atomization enthalpy at 298.15 K (kcal/mol): -1533.797658376
Atomization free energy at 298.15 K (kcal/mol): -1418.815419252