Molecule SMILES: C#CC12CC=C3CC1C23
Rotational constants A, B, C (GHz): 3.72441, 1.50071, 1.21672
Dipole moment mu (Debye): 0.5883
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1020.0665
Zero-point vibrational energy (Hartree): 0.135392
Internal energy at 0 K (Hartree): -347.418432
Internal energy at 298.15 K (Hartree): -347.411176
Enthalpy at 298.15 K (Hartree): -347.410232
Free energy at 298.15 K (Hartree): -347.449651
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1754.0759077
Atomization energy at 298.15 K (kcal/mol): -1764.6337466251
Atomization enthalpy at 298.15 K (kcal/mol): -1774.116662633
Atomization free energy at 298.15 K (kcal/mol): -1638.0381984381