Molecule SMILES: C#CC12CC(C1)C=CC2
Rotational constants A, B, C (GHz): 3.52883, 1.40115, 1.19417
Dipole moment mu (Debye): 0.5295
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1075.8717
Zero-point vibrational energy (Hartree): 0.160569
Internal energy at 0 K (Hartree): -348.720766
Internal energy at 298.15 K (Hartree): -348.71321
Enthalpy at 298.15 K (Hartree): -348.712265
Free energy at 298.15 K (Hartree): -348.752263
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1943.4505937921
Atomization energy at 298.15 K (kcal/mol): -1955.5972855051
Atomization enthalpy at 298.15 K (kcal/mol): -1966.265566014
Atomization free energy at 298.15 K (kcal/mol): -1814.2163702601