Molecule SMILES: CC1CCC1OCC#C
Rotational constants A, B, C (GHz): 3.76146, 0.82597, 0.72984
Dipole moment mu (Debye): 1.1836
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1596.4229
Zero-point vibrational energy (Hartree): 0.1801
Internal energy at 0 K (Hartree): -387.034823
Internal energy at 298.15 K (Hartree): -387.024888
Enthalpy at 298.15 K (Hartree): -387.023944
Free energy at 298.15 K (Hartree): -387.07039
Heat capacity at 298.15 K (cal/mol K): 36.335
Atomization energy at 0 K (kcal/mol): -2003.5057151281
Atomization energy at 298.15 K (kcal/mol): -2015.936040909
Atomization enthalpy at 298.15 K (kcal/mol): -2027.790940937
Atomization free energy at 298.15 K (kcal/mol): -1863.198467782