Molecule SMILES: CCC1C2CCC12C#C
Rotational constants A, B, C (GHz): 2.65955, 1.16805, 0.94868
Dipole moment mu (Debye): 0.9063
Isotropic polarizability alpha (Bohr^3): 91.44
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1338.6616
Zero-point vibrational energy (Hartree): 0.181576
Internal energy at 0 K (Hartree): -349.90131
Internal energy at 298.15 K (Hartree): -349.89201
Enthalpy at 298.15 K (Hartree): -349.891065
Free energy at 298.15 K (Hartree): -349.935325
Heat capacity at 298.15 K (cal/mol K): 35.718
Atomization energy at 0 K (kcal/mol): -2056.4009587741
Atomization energy at 298.15 K (kcal/mol): -2069.2303802791
Atomization enthalpy at 298.15 K (kcal/mol): -2081.084652798
Atomization free energy at 298.15 K (kcal/mol): -1915.375841132