Molecule SMILES: C#CC1CC11COCO1
Rotational constants A, B, C (GHz): 3.1748, 1.23462, 1.0657
Dipole moment mu (Debye): 0.6815
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1152.1228
Zero-point vibrational energy (Hartree): 0.135066
Internal energy at 0 K (Hartree): -421.771845
Internal energy at 298.15 K (Hartree): -421.763571
Enthalpy at 298.15 K (Hartree): -421.762627
Free energy at 298.15 K (Hartree): -421.80521
Heat capacity at 298.15 K (cal/mol K): 30.997
Atomization energy at 0 K (kcal/mol): -1702.4940403911
Atomization energy at 298.15 K (kcal/mol): -1712.4118201361
Atomization enthalpy at 298.15 K (kcal/mol): -1721.8947361441
Atomization free energy at 298.15 K (kcal/mol): -1587.2909180991