Molecule SMILES: OC12CCC1C2(O)C#C
Rotational constants A, B, C (GHz): 2.71934, 1.51648, 1.22235
Dipole moment mu (Debye): 2.0593
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1055.8641
Zero-point vibrational energy (Hartree): 0.133299
Internal energy at 0 K (Hartree): -421.752689
Internal energy at 298.15 K (Hartree): -421.7439
Enthalpy at 298.15 K (Hartree): -421.742956
Free energy at 298.15 K (Hartree): -421.785404
Heat capacity at 298.15 K (cal/mol K): 34.254
Atomization energy at 0 K (kcal/mol): -1690.473477987
Atomization energy at 298.15 K (kcal/mol): -1700.0680905971
Atomization enthalpy at 298.15 K (kcal/mol): -1709.551006605
Atomization free energy at 298.15 K (kcal/mol): -1574.8624748451