Molecule SMILES: CC1(C#C)C2CC=CC12
Rotational constants A, B, C (GHz): 3.64509, 1.20187, 1.17291
Dipole moment mu (Debye): 0.9416
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1140.0047
Zero-point vibrational energy (Hartree): 0.158796
Internal energy at 0 K (Hartree): -348.72204
Internal energy at 298.15 K (Hartree): -348.713671
Enthalpy at 298.15 K (Hartree): -348.712727
Free energy at 298.15 K (Hartree): -348.754403
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1944.250040258
Atomization energy at 298.15 K (kcal/mol): -1955.8865671541
Atomization enthalpy at 298.15 K (kcal/mol): -1966.555475172
Atomization free energy at 298.15 K (kcal/mol): -1815.5592395201