Molecule SMILES: CC1(C)CCOC1C#C
Rotational constants A, B, C (GHz): 2.1612, 1.61201, 1.23104
Dipole moment mu (Debye): 1.5842
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1133.6392
Zero-point vibrational energy (Hartree): 0.180897
Internal energy at 0 K (Hartree): -387.06696
Internal energy at 298.15 K (Hartree): -387.057296
Enthalpy at 298.15 K (Hartree): -387.056352
Free energy at 298.15 K (Hartree): -387.10134
Heat capacity at 298.15 K (cal/mol K): 36.522
Atomization energy at 0 K (kcal/mol): -2023.671971861
Atomization energy at 298.15 K (kcal/mol): -2036.2723525811
Atomization enthalpy at 298.15 K (kcal/mol): -2048.127252609
Atomization free energy at 298.15 K (kcal/mol): -1882.6198713321