Molecule SMILES: CC1CCC(O)C1C#C
Rotational constants A, B, C (GHz): 2.08145, 1.55675, 1.12075
Dipole moment mu (Debye): 1.5264
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1187.3534
Zero-point vibrational energy (Hartree): 0.182099
Internal energy at 0 K (Hartree): -387.075422
Internal energy at 298.15 K (Hartree): -387.065943
Enthalpy at 298.15 K (Hartree): -387.064999
Free energy at 298.15 K (Hartree): -387.109484
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -2028.9819530191
Atomization energy at 298.15 K (kcal/mol): -2041.6984229041
Atomization enthalpy at 298.15 K (kcal/mol): -2053.553322932
Atomization free energy at 298.15 K (kcal/mol): -1887.7303046281