Molecule SMILES: C#CC1C2CC2C2OC12
Rotational constants A, B, C (GHz): 2.95135, 1.6056, 1.30314
Dipole moment mu (Debye): 2.0832
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 998.9177
Zero-point vibrational energy (Hartree): 0.136375
Internal energy at 0 K (Hartree): -384.625864
Internal energy at 298.15 K (Hartree): -384.61855
Enthalpy at 298.15 K (Hartree): -384.617606
Free energy at 298.15 K (Hartree): -384.657517
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1747.565501825
Atomization energy at 298.15 K (kcal/mol): -1758.0863177191
Atomization enthalpy at 298.15 K (kcal/mol): -1767.569233727
Atomization free energy at 298.15 K (kcal/mol): -1631.5441077971