Molecule SMILES: OC12CC3(OC1C23)C#C
Rotational constants A, B, C (GHz): 4.3496, 1.24415, 1.134
Dipole moment mu (Debye): 0.9685
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1060.0146
Zero-point vibrational energy (Hartree): 0.11043
Internal energy at 0 K (Hartree): -420.510452
Internal energy at 298.15 K (Hartree): -420.502887
Enthalpy at 298.15 K (Hartree): -420.501943
Free energy at 298.15 K (Hartree): -420.542083
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1538.810200268
Atomization energy at 298.15 K (kcal/mol): -1547.395778406
Atomization enthalpy at 298.15 K (kcal/mol): -1555.692702404
Atomization free energy at 298.15 K (kcal/mol): -1435.889939142