Molecule SMILES: CCC1CCOC1C#C
Rotational constants A, B, C (GHz): 2.06246, 1.45797, 1.06225
Dipole moment mu (Debye): 1.7092
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1243.9959
Zero-point vibrational energy (Hartree): 0.181832
Internal energy at 0 K (Hartree): -387.065306
Internal energy at 298.15 K (Hartree): -387.055643
Enthalpy at 298.15 K (Hartree): -387.054698
Free energy at 298.15 K (Hartree): -387.100688
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -2022.6340719751
Atomization energy at 298.15 K (kcal/mol): -2035.235080204
Atomization enthalpy at 298.15 K (kcal/mol): -2047.089352723
Atomization free energy at 298.15 K (kcal/mol): -1882.2107354641