Molecule SMILES: CC12CC1C(=CC2)C#C
Rotational constants A, B, C (GHz): 3.82045, 1.11519, 0.98446
Dipole moment mu (Debye): 0.9015
Isotropic polarizability alpha (Bohr^3): 91.32
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1256.7996
Zero-point vibrational energy (Hartree): 0.158639
Internal energy at 0 K (Hartree): -348.73261
Internal energy at 298.15 K (Hartree): -348.724153
Enthalpy at 298.15 K (Hartree): -348.723209
Free energy at 298.15 K (Hartree): -348.765186
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1950.8828103881
Atomization energy at 298.15 K (kcal/mol): -1962.4641164921
Atomization enthalpy at 298.15 K (kcal/mol): -1973.13302451
Atomization free energy at 298.15 K (kcal/mol): -1822.3256690671