Molecule SMILES: CC12CC1CCC2C#C
Rotational constants A, B, C (GHz): 2.36699, 1.53923, 1.14566
Dipole moment mu (Debye): 0.7656
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1160.0527
Zero-point vibrational energy (Hartree): 0.182821
Internal energy at 0 K (Hartree): -349.932539
Internal energy at 298.15 K (Hartree): -349.923808
Enthalpy at 298.15 K (Hartree): -349.922864
Free energy at 298.15 K (Hartree): -349.965396
Heat capacity at 298.15 K (cal/mol K): 34.766
Atomization energy at 0 K (kcal/mol): -2075.9974373351
Atomization energy at 298.15 K (kcal/mol): -2089.1839114611
Atomization enthalpy at 298.15 K (kcal/mol): -2101.038811489
Atomization free energy at 298.15 K (kcal/mol): -1934.2456642711