Molecule SMILES: CC(C#C)C1C2CCC12
Rotational constants A, B, C (GHz): 2.80513, 1.18999, 1.00066
Dipole moment mu (Debye): 0.8719
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1281.8813
Zero-point vibrational energy (Hartree): 0.181785
Internal energy at 0 K (Hartree): -349.891975
Internal energy at 298.15 K (Hartree): -349.882855
Enthalpy at 298.15 K (Hartree): -349.88191
Free energy at 298.15 K (Hartree): -349.926023
Heat capacity at 298.15 K (cal/mol K): 35.134
Atomization energy at 0 K (kcal/mol): -2050.543162259
Atomization energy at 298.15 K (kcal/mol): -2063.4855353841
Atomization enthalpy at 298.15 K (kcal/mol): -2075.339807903
Atomization free energy at 298.15 K (kcal/mol): -1909.538752414