Molecule SMILES: C#CC12CC3C1COC23
Rotational constants A, B, C (GHz): 2.78282, 1.71652, 1.35775
Dipole moment mu (Debye): 1.4862
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 978.4915
Zero-point vibrational energy (Hartree): 0.13692
Internal energy at 0 K (Hartree): -384.613354
Internal energy at 298.15 K (Hartree): -384.606336
Enthalpy at 298.15 K (Hartree): -384.605392
Free energy at 298.15 K (Hartree): -384.644608
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1739.7153642351
Atomization energy at 298.15 K (kcal/mol): -1750.4219227931
Atomization enthalpy at 298.15 K (kcal/mol): -1759.904838801
Atomization free energy at 298.15 K (kcal/mol): -1623.4435941161