Molecule SMILES: CC1(C)CCC(C1)C#C
Rotational constants A, B, C (GHz): 3.22428, 1.00103, 0.94833
Dipole moment mu (Debye): 0.9188
Isotropic polarizability alpha (Bohr^3): 91.59
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1387.4337
Zero-point vibrational energy (Hartree): 0.204896
Internal energy at 0 K (Hartree): -351.148243
Internal energy at 298.15 K (Hartree): -351.138397
Enthalpy at 298.15 K (Hartree): -351.137453
Free energy at 298.15 K (Hartree): -351.182892
Heat capacity at 298.15 K (cal/mol K): 38.174
Atomization energy at 0 K (kcal/mol): -2211.011018757
Atomization energy at 298.15 K (kcal/mol): -2225.2749258361
Atomization enthalpy at 298.15 K (kcal/mol): -2238.315817874
Atomization free energy at 298.15 K (kcal/mol): -2057.012780049