Molecule SMILES: CC(C#C)C12CC1CC2
Rotational constants A, B, C (GHz): 2.79055, 1.27937, 1.03239
Dipole moment mu (Debye): 0.4663
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1243.2601
Zero-point vibrational energy (Hartree): 0.181404
Internal energy at 0 K (Hartree): -349.897263
Internal energy at 298.15 K (Hartree): -349.888063
Enthalpy at 298.15 K (Hartree): -349.887119
Free energy at 298.15 K (Hartree): -349.931081
Heat capacity at 298.15 K (cal/mol K): 35.543
Atomization energy at 0 K (kcal/mol): -2053.8614298511
Atomization energy at 298.15 K (kcal/mol): -2066.7536022561
Atomization enthalpy at 298.15 K (kcal/mol): -2078.608502284
Atomization free energy at 298.15 K (kcal/mol): -1912.7126929361