Molecule SMILES: OCC12CC1CC2C#C
Rotational constants A, B, C (GHz): 1.99578, 1.60603, 1.09226
Dipole moment mu (Debye): 1.7528
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1169.5809
Zero-point vibrational energy (Hartree): 0.158045
Internal energy at 0 K (Hartree): -385.821637
Internal energy at 298.15 K (Hartree): -385.812595
Enthalpy at 298.15 K (Hartree): -385.811651
Free energy at 298.15 K (Hartree): -385.855577
Heat capacity at 298.15 K (cal/mol K): 34.261
Atomization energy at 0 K (kcal/mol): -1870.0722013681
Atomization energy at 298.15 K (kcal/mol): -1881.285787198
Atomization enthalpy at 298.15 K (kcal/mol): -1891.954695216
Atomization free energy at 298.15 K (kcal/mol): -1742.114958651