Molecule SMILES: OC1CC11OCC1C#C
Rotational constants A, B, C (GHz): 2.49352, 1.35229, 1.124
Dipole moment mu (Debye): 2.4206
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1137.4573
Zero-point vibrational energy (Hartree): 0.133626
Internal energy at 0 K (Hartree): -421.74318
Internal energy at 298.15 K (Hartree): -421.734485
Enthalpy at 298.15 K (Hartree): -421.733541
Free energy at 298.15 K (Hartree): -421.776641
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1684.5064949061
Atomization energy at 298.15 K (kcal/mol): -1694.1600933621
Atomization enthalpy at 298.15 K (kcal/mol): -1703.64300937
Atomization free energy at 298.15 K (kcal/mol): -1569.363613478