Molecule SMILES: CC#CC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.98819, 1.04499, 1.04496
Dipole moment mu (Debye): 0.2934
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1220.8917
Zero-point vibrational energy (Hartree): 0.154199
Internal energy at 0 K (Hartree): -310.600753
Internal energy at 298.15 K (Hartree): -310.59289
Enthalpy at 298.15 K (Hartree): -310.591945
Free energy at 298.15 K (Hartree): -310.634834
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1771.989407123
Atomization energy at 298.15 K (kcal/mol): -1783.0542733201
Atomization enthalpy at 298.15 K (kcal/mol): -1793.130185333
Atomization free energy at 298.15 K (kcal/mol): -1653.5037852521