Molecule SMILES: C1CC(C1)C#CCCO
Rotational constants A, B, C (GHz): 7.21022, 0.48274, 0.47464
Dipole moment mu (Debye): 1.3868
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 2338.2276
Zero-point vibrational energy (Hartree): 0.181865
Internal energy at 0 K (Hartree): -387.050369
Internal energy at 298.15 K (Hartree): -387.040169
Enthalpy at 298.15 K (Hartree): -387.039225
Free energy at 298.15 K (Hartree): -387.08801
Heat capacity at 298.15 K (cal/mol K): 35.888
Atomization energy at 0 K (kcal/mol): -2013.260970042
Atomization energy at 298.15 K (kcal/mol): -2025.525005938
Atomization enthalpy at 298.15 K (kcal/mol): -2037.379905966
Atomization free energy at 298.15 K (kcal/mol): -1874.255176362