Molecule SMILES: CCCC(O)C(C)C#C
Rotational constants A, B, C (GHz): 3.37765, 0.76928, 0.65607
Dipole moment mu (Debye): 1.7016
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1774.6446
Zero-point vibrational energy (Hartree): 0.20182
Internal energy at 0 K (Hartree): -388.26404
Internal energy at 298.15 K (Hartree): -388.252471
Enthalpy at 298.15 K (Hartree): -388.251527
Free energy at 298.15 K (Hartree): -388.301275
Heat capacity at 298.15 K (cal/mol K): 41.7
Atomization energy at 0 K (kcal/mol): -2146.9988256671
Atomization energy at 298.15 K (kcal/mol): -2160.1809072301
Atomization enthalpy at 298.15 K (kcal/mol): -2173.221799268
Atomization free energy at 298.15 K (kcal/mol): -1994.367301561