Molecule SMILES: CCCC(C)C(=O)C#C
Rotational constants A, B, C (GHz): 3.58195, 0.75914, 0.68069
Dipole moment mu (Debye): 2.7326
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1717.1874
Zero-point vibrational energy (Hartree): 0.17867
Internal energy at 0 K (Hartree): -387.080985
Internal energy at 298.15 K (Hartree): -387.06996
Enthalpy at 298.15 K (Hartree): -387.069016
Free energy at 298.15 K (Hartree): -387.118168
Heat capacity at 298.15 K (cal/mol K): 38.83
Atomization energy at 0 K (kcal/mol): -2032.4727855861
Atomization energy at 298.15 K (kcal/mol): -2044.2191265571
Atomization enthalpy at 298.15 K (kcal/mol): -2056.074026585
Atomization free energy at 298.15 K (kcal/mol): -1893.1795927841