Molecule SMILES: CCCCC(C)(O)C#C
Rotational constants A, B, C (GHz): 3.27164, 0.71446, 0.67351
Dipole moment mu (Debye): 1.1493
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1808.3083
Zero-point vibrational energy (Hartree): 0.201529
Internal energy at 0 K (Hartree): -388.266287
Internal energy at 298.15 K (Hartree): -388.254776
Enthalpy at 298.15 K (Hartree): -388.253832
Free energy at 298.15 K (Hartree): -388.303087
Heat capacity at 298.15 K (cal/mol K): 42.048
Atomization energy at 0 K (kcal/mol): -2148.40883839
Atomization energy at 298.15 K (kcal/mol): -2161.6273154751
Atomization enthalpy at 298.15 K (kcal/mol): -2174.668207513
Atomization free energy at 298.15 K (kcal/mol): -1995.5043478691