Molecule SMILES: O=CC#CC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.55641, 0.69879, 0.68961
Dipole moment mu (Debye): 3.9535
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1636.1246
Zero-point vibrational energy (Hartree): 0.135847
Internal energy at 0 K (Hartree): -384.619672
Internal energy at 298.15 K (Hartree): -384.611426
Enthalpy at 298.15 K (Hartree): -384.610482
Free energy at 298.15 K (Hartree): -384.654898
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1743.679966097
Atomization energy at 298.15 K (kcal/mol): -1753.6159436031
Atomization enthalpy at 298.15 K (kcal/mol): -1763.098859611
Atomization free energy at 298.15 K (kcal/mol): -1629.9006617261