Molecule SMILES: CC1CCC(C1)C#C
Rotational constants A, B, C (GHz): 4.6843, 1.22354, 1.04229
Dipole moment mu (Debye): 0.8844
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1171.5013
Zero-point vibrational energy (Hartree): 0.177282
Internal energy at 0 K (Hartree): -311.859389
Internal energy at 298.15 K (Hartree): -311.850896
Enthalpy at 298.15 K (Hartree): -311.849952
Free energy at 298.15 K (Hartree): -311.8933
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1933.9432049331
Atomization energy at 298.15 K (kcal/mol): -1946.389845948
Atomization enthalpy at 298.15 K (kcal/mol): -1957.65237748
Atomization free energy at 298.15 K (kcal/mol): -1801.9799447601