Molecule SMILES: C#CC1(CCC1)CO
Rotational constants A, B, C (GHz): 2.62024, 1.88094, 1.37445
Dipole moment mu (Debye): 1.3421
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 967.087
Zero-point vibrational energy (Hartree): 0.152804
Internal energy at 0 K (Hartree): -347.756668
Internal energy at 298.15 K (Hartree): -347.74826
Enthalpy at 298.15 K (Hartree): -347.747316
Free energy at 298.15 K (Hartree): -347.789233
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1733.151620095
Atomization energy at 298.15 K (kcal/mol): -1743.8738663781
Atomization enthalpy at 298.15 K (kcal/mol): -1753.9504059
Atomization free energy at 298.15 K (kcal/mol): -1613.458670908