Molecule SMILES: CC1(CCCOC1)C#C
Rotational constants A, B, C (GHz): 2.25116, 1.41252, 1.31947
Dipole moment mu (Debye): 1.5158
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1140.1632
Zero-point vibrational energy (Hartree): 0.18251
Internal energy at 0 K (Hartree): -387.070818
Internal energy at 298.15 K (Hartree): -387.061865
Enthalpy at 298.15 K (Hartree): -387.060921
Free energy at 298.15 K (Hartree): -387.103778
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -2026.092901583
Atomization energy at 298.15 K (kcal/mol): -2039.1394412021
Atomization enthalpy at 298.15 K (kcal/mol): -2050.99434123
Atomization free energy at 298.15 K (kcal/mol): -1884.149738274