Molecule SMILES: CC1(CCCC1)C#C
Rotational constants A, B, C (GHz): 2.65584, 1.90137, 1.58798
Dipole moment mu (Debye): 0.5855
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 948.4715
Zero-point vibrational energy (Hartree): 0.177072
Internal energy at 0 K (Hartree): -311.8587
Internal energy at 298.15 K (Hartree): -311.850176
Enthalpy at 298.15 K (Hartree): -311.849231
Free energy at 298.15 K (Hartree): -311.891492
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1933.510851232
Atomization energy at 298.15 K (kcal/mol): -1945.938039468
Atomization enthalpy at 298.15 K (kcal/mol): -1957.199943491
Atomization free energy at 298.15 K (kcal/mol): -1800.8454084881