Molecule SMILES: CC1CC1CC#CCO
Rotational constants A, B, C (GHz): 5.57118, 0.52257, 0.5072
Dipole moment mu (Debye): 1.225
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 2214.0923
Zero-point vibrational energy (Hartree): 0.18034
Internal energy at 0 K (Hartree): -387.041064
Internal energy at 298.15 K (Hartree): -387.030317
Enthalpy at 298.15 K (Hartree): -387.029372
Free energy at 298.15 K (Hartree): -387.079142
Heat capacity at 298.15 K (cal/mol K): 37.605
Atomization energy at 0 K (kcal/mol): -2007.4219987971
Atomization energy at 298.15 K (kcal/mol): -2019.3427872701
Atomization enthalpy at 298.15 K (kcal/mol): -2031.197059789
Atomization free energy at 298.15 K (kcal/mol): -1868.6904265501