Molecule SMILES: CC1CCC1(O)C#C
Rotational constants A, B, C (GHz): 2.94646, 1.69132, 1.48481
Dipole moment mu (Debye): 1.0306
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 957.6928
Zero-point vibrational energy (Hartree): 0.15145
Internal energy at 0 K (Hartree): -347.76143
Internal energy at 298.15 K (Hartree): -347.752705
Enthalpy at 298.15 K (Hartree): -347.751761
Free energy at 298.15 K (Hartree): -347.794084
Heat capacity at 298.15 K (cal/mol K): 33.079
Atomization energy at 0 K (kcal/mol): -1736.1398179531
Atomization energy at 298.15 K (kcal/mol): -1746.6631438831
Atomization enthalpy at 298.15 K (kcal/mol): -1756.739683405
Atomization free energy at 298.15 K (kcal/mol): -1616.5027170671