Molecule SMILES: CC12CC=CC1C2C#C
Rotational constants A, B, C (GHz): 2.29798, 1.65563, 1.32178
Dipole moment mu (Debye): 0.8846
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1067.8847
Zero-point vibrational energy (Hartree): 0.158537
Internal energy at 0 K (Hartree): -348.725085
Internal energy at 298.15 K (Hartree): -348.716652
Enthalpy at 298.15 K (Hartree): -348.715707
Free energy at 298.15 K (Hartree): -348.757563
Heat capacity at 298.15 K (cal/mol K): 33.367
Atomization energy at 0 K (kcal/mol): -1946.160805163
Atomization energy at 298.15 K (kcal/mol): -1957.7571714831
Atomization enthalpy at 298.15 K (kcal/mol): -1968.425451992
Atomization free energy at 298.15 K (kcal/mol): -1817.5421679601