Molecule SMILES: C#CC12CC1CC21CO1
Rotational constants A, B, C (GHz): 2.33093, 1.74153, 1.20799
Dipole moment mu (Debye): 2.0179
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1055.3741
Zero-point vibrational energy (Hartree): 0.13438
Internal energy at 0 K (Hartree): -384.603539
Internal energy at 298.15 K (Hartree): -384.595536
Enthalpy at 298.15 K (Hartree): -384.594592
Free energy at 298.15 K (Hartree): -384.635875
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1733.5563634001
Atomization energy at 298.15 K (kcal/mol): -1743.6448255931
Atomization enthalpy at 298.15 K (kcal/mol): -1753.127741601
Atomization free energy at 298.15 K (kcal/mol): -1617.9635580191