Molecule SMILES: C#CC1=CC2CC(C1)O2
Rotational constants A, B, C (GHz): 4.2757, 1.18826, 1.082
Dipole moment mu (Debye): 1.593
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1129.9926
Zero-point vibrational energy (Hartree): 0.13685
Internal energy at 0 K (Hartree): -384.646168
Internal energy at 298.15 K (Hartree): -384.638842
Enthalpy at 298.15 K (Hartree): -384.637897
Free energy at 298.15 K (Hartree): -384.677749
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1760.3064445611
Atomization energy at 298.15 K (kcal/mol): -1770.8197303471
Atomization enthalpy at 298.15 K (kcal/mol): -1780.302018846
Atomization free energy at 298.15 K (kcal/mol): -1644.2398698851