Molecule SMILES: CC#CC12CC(C1)C2C
Rotational constants A, B, C (GHz): 3.01448, 0.9808, 0.84975
Dipole moment mu (Debye): 0.3428
Isotropic polarizability alpha (Bohr^3): 94.68
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1480.5379
Zero-point vibrational energy (Hartree): 0.182018
Internal energy at 0 K (Hartree): -349.890328
Internal energy at 298.15 K (Hartree): -349.880909
Enthalpy at 298.15 K (Hartree): -349.879965
Free energy at 298.15 K (Hartree): -349.926311
Heat capacity at 298.15 K (cal/mol K): 34.848
Atomization energy at 0 K (kcal/mol): -2049.5096549361
Atomization energy at 298.15 K (kcal/mol): -2062.2644028701
Atomization enthalpy at 298.15 K (kcal/mol): -2074.119302898
Atomization free energy at 298.15 K (kcal/mol): -1909.7194750061