Molecule SMILES: CC1CC1(O)CCC#C
Rotational constants A, B, C (GHz): 4.51848, 0.71138, 0.68824
Dipole moment mu (Debye): 1.1914
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1707.6128
Zero-point vibrational energy (Hartree): 0.179179
Internal energy at 0 K (Hartree): -387.046777
Internal energy at 298.15 K (Hartree): -387.036281
Enthalpy at 298.15 K (Hartree): -387.035337
Free energy at 298.15 K (Hartree): -387.08237
Heat capacity at 298.15 K (cal/mol K): 38.826
Atomization energy at 0 K (kcal/mol): -2011.0069577141
Atomization energy at 298.15 K (kcal/mol): -2023.085250946
Atomization enthalpy at 298.15 K (kcal/mol): -2034.940150974
Atomization free energy at 298.15 K (kcal/mol): -1870.7160256021