Molecule SMILES: CC12CC1C(C)(C2)C#C
Rotational constants A, B, C (GHz): 2.62392, 1.35595, 1.08789
Dipole moment mu (Debye): 0.6926
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1216.564
Zero-point vibrational energy (Hartree): 0.180288
Internal energy at 0 K (Hartree): -349.902191
Internal energy at 298.15 K (Hartree): -349.892783
Enthalpy at 298.15 K (Hartree): -349.891839
Free energy at 298.15 K (Hartree): -349.935573
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -2056.9537942031
Atomization energy at 298.15 K (kcal/mol): -2069.7154447361
Atomization enthalpy at 298.15 K (kcal/mol): -2081.570344764
Atomization free energy at 298.15 K (kcal/mol): -1915.531463364