Molecule SMILES: C#CC1C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.26849, 1.73323, 1.19751
Dipole moment mu (Debye): 1.602
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1059.2192
Zero-point vibrational energy (Hartree): 0.134586
Internal energy at 0 K (Hartree): -384.59874
Internal energy at 298.15 K (Hartree): -384.590818
Enthalpy at 298.15 K (Hartree): -384.589874
Free energy at 298.15 K (Hartree): -384.631116
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1730.5449477091
Atomization energy at 298.15 K (kcal/mol): -1740.6842381311
Atomization enthalpy at 298.15 K (kcal/mol): -1750.167154139
Atomization free energy at 298.15 K (kcal/mol): -1614.9772426881