Molecule SMILES: C#CC12CC1COCO2
Rotational constants A, B, C (GHz): 3.20034, 1.36243, 1.18453
Dipole moment mu (Debye): 1.9707
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1076.6742
Zero-point vibrational energy (Hartree): 0.135796
Internal energy at 0 K (Hartree): -421.76407
Internal energy at 298.15 K (Hartree): -421.756246
Enthalpy at 298.15 K (Hartree): -421.755302
Free energy at 298.15 K (Hartree): -421.796282
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1697.6151579161
Atomization energy at 298.15 K (kcal/mol): -1707.8153167111
Atomization enthalpy at 298.15 K (kcal/mol): -1717.298232719
Atomization free energy at 298.15 K (kcal/mol): -1581.6885177471