Molecule SMILES: COC1CCC(=C1)C#C
Rotational constants A, B, C (GHz): 3.67531, 0.92604, 0.76901
Dipole moment mu (Debye): 0.9607
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1483.673
Zero-point vibrational energy (Hartree): 0.158043
Internal energy at 0 K (Hartree): -385.864676
Internal energy at 298.15 K (Hartree): -385.85543
Enthalpy at 298.15 K (Hartree): -385.854486
Free energy at 298.15 K (Hartree): -385.899122
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1897.079561219
Atomization energy at 298.15 K (kcal/mol): -1908.165135213
Atomization enthalpy at 298.15 K (kcal/mol): -1918.834043231
Atomization free energy at 298.15 K (kcal/mol): -1769.439838056