Molecule SMILES: CCC(C)CC#CCO
Rotational constants A, B, C (GHz): 4.40823, 0.53548, 0.50184
Dipole moment mu (Debye): 1.2523
Isotropic polarizability alpha (Bohr^3): 92.47
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 2260.7283
Zero-point vibrational energy (Hartree): 0.202687
Internal energy at 0 K (Hartree): -388.265135
Internal energy at 298.15 K (Hartree): -388.253376
Enthalpy at 298.15 K (Hartree): -388.252432
Free energy at 298.15 K (Hartree): -388.304691
Heat capacity at 298.15 K (cal/mol K): 40.778
Atomization energy at 0 K (kcal/mol): -2147.6859480221
Atomization energy at 298.15 K (kcal/mol): -2160.7488028751
Atomization enthalpy at 298.15 K (kcal/mol): -2173.789694913
Atomization free energy at 298.15 K (kcal/mol): -1996.5108723051