Molecule SMILES: CC12CC(C1)C2C#C
Rotational constants A, B, C (GHz): 3.39199, 1.81679, 1.48602
Dipole moment mu (Debye): 0.6866
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 918.2014
Zero-point vibrational energy (Hartree): 0.15333
Internal energy at 0 K (Hartree): -310.593413
Internal energy at 298.15 K (Hartree): -310.585842
Enthalpy at 298.15 K (Hartree): -310.584898
Free energy at 298.15 K (Hartree): -310.624793
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1767.383491063
Atomization energy at 298.15 K (kcal/mol): -1778.6315898881
Atomization enthalpy at 298.15 K (kcal/mol): -1788.70812941
Atomization free energy at 298.15 K (kcal/mol): -1647.2029673831