Molecule SMILES: C1CC1CC#CCCO
Rotational constants A, B, C (GHz): 7.47202, 0.45128, 0.43818
Dipole moment mu (Debye): 1.3357
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 2490.452
Zero-point vibrational energy (Hartree): 0.18101
Internal energy at 0 K (Hartree): -387.045997
Internal energy at 298.15 K (Hartree): -387.035419
Enthalpy at 298.15 K (Hartree): -387.034475
Free energy at 298.15 K (Hartree): -387.084211
Heat capacity at 298.15 K (cal/mol K): 36.925
Atomization energy at 0 K (kcal/mol): -2010.5175006941
Atomization energy at 298.15 K (kcal/mol): -2022.5443381881
Atomization enthalpy at 298.15 K (kcal/mol): -2034.399238216
Atomization free energy at 298.15 K (kcal/mol): -1871.8712696711