Molecule SMILES: CC12CC3C1C(C#C)C23
Rotational constants A, B, C (GHz): 3.27287, 1.45189, 1.15756
Dipole moment mu (Debye): 0.6041
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1095.4301
Zero-point vibrational energy (Hartree): 0.158329
Internal energy at 0 K (Hartree): -348.651805
Internal energy at 298.15 K (Hartree): -348.643807
Enthalpy at 298.15 K (Hartree): -348.642863
Free energy at 298.15 K (Hartree): -348.683852
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1900.1769456431
Atomization energy at 298.15 K (kcal/mol): -1912.0462783781
Atomization enthalpy at 298.15 K (kcal/mol): -1922.715186396
Atomization free energy at 298.15 K (kcal/mol): -1771.2878520611