Molecule SMILES: CC1CCC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.28436, 0.95747, 0.83128
Dipole moment mu (Debye): 0.8891
Isotropic polarizability alpha (Bohr^3): 91.27
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1428.3827
Zero-point vibrational energy (Hartree): 0.182752
Internal energy at 0 K (Hartree): -349.944492
Internal energy at 298.15 K (Hartree): -349.935495
Enthalpy at 298.15 K (Hartree): -349.934551
Free energy at 298.15 K (Hartree): -349.978009
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -2083.4980524121
Atomization energy at 298.15 K (kcal/mol): -2096.5176091441
Atomization enthalpy at 298.15 K (kcal/mol): -2108.372509172
Atomization free energy at 298.15 K (kcal/mol): -1942.160435288