Molecule SMILES: C#CC12CC(O1)C1CC21
Rotational constants A, B, C (GHz): 3.31655, 1.56215, 1.31929
Dipole moment mu (Debye): 1.7952
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 990.5132
Zero-point vibrational energy (Hartree): 0.136375
Internal energy at 0 K (Hartree): -384.606023
Internal energy at 298.15 K (Hartree): -384.599025
Enthalpy at 298.15 K (Hartree): -384.59808
Free energy at 298.15 K (Hartree): -384.6371
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1735.115095756
Atomization energy at 298.15 K (kcal/mol): -1745.8342044941
Atomization enthalpy at 298.15 K (kcal/mol): -1755.316492993
Atomization free energy at 298.15 K (kcal/mol): -1618.732256544