Molecule SMILES: CC1CC2CCC12C#C
Rotational constants A, B, C (GHz): 2.04346, 1.62799, 1.21986
Dipole moment mu (Debye): 0.7201
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1154.4943
Zero-point vibrational energy (Hartree): 0.181805
Internal energy at 0 K (Hartree): -349.903824
Internal energy at 298.15 K (Hartree): -349.894864
Enthalpy at 298.15 K (Hartree): -349.893919
Free energy at 298.15 K (Hartree): -349.937308
Heat capacity at 298.15 K (cal/mol K): 35.053
Atomization energy at 0 K (kcal/mol): -2057.9785164
Atomization energy at 298.15 K (kcal/mol): -2071.0212909651
Atomization enthalpy at 298.15 K (kcal/mol): -2082.875563484
Atomization free energy at 298.15 K (kcal/mol): -1916.620191479