Molecule SMILES: CC12C3CC1CC23C#C
Rotational constants A, B, C (GHz): 2.71236, 1.51588, 1.27094
Dipole moment mu (Debye): 1.1064
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1080.0014
Zero-point vibrational energy (Hartree): 0.158752
Internal energy at 0 K (Hartree): -348.682509
Internal energy at 298.15 K (Hartree): -348.674286
Enthalpy at 298.15 K (Hartree): -348.673342
Free energy at 298.15 K (Hartree): -348.714842
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1919.443981979
Atomization energy at 298.15 K (kcal/mol): -1931.1721251891
Atomization enthalpy at 298.15 K (kcal/mol): -1941.841033207
Atomization free energy at 298.15 K (kcal/mol): -1790.734355971