Molecule SMILES: O=CCC#CC1CCO1
Rotational constants A, B, C (GHz): 6.84224, 0.53527, 0.52831
Dipole moment mu (Debye): 2.3585
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 2041.8202
Zero-point vibrational energy (Hartree): 0.133582
Internal energy at 0 K (Hartree): -421.780294
Internal energy at 298.15 K (Hartree): -421.770756
Enthalpy at 298.15 K (Hartree): -421.769812
Free energy at 298.15 K (Hartree): -421.817982
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1707.7958639321
Atomization energy at 298.15 K (kcal/mol): -1716.920472301
Atomization enthalpy at 298.15 K (kcal/mol): -1726.403388309
Atomization free energy at 298.15 K (kcal/mol): -1595.305463047