Molecule SMILES: CCC1C(CC)C1C#C
Rotational constants A, B, C (GHz): 2.13259, 1.16724, 0.91489
Dipole moment mu (Debye): 0.7473
Isotropic polarizability alpha (Bohr^3): 92.35
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1438.2645
Zero-point vibrational energy (Hartree): 0.203532
Internal energy at 0 K (Hartree): -351.122438
Internal energy at 298.15 K (Hartree): -351.111739
Enthalpy at 298.15 K (Hartree): -351.110795
Free energy at 298.15 K (Hartree): -351.158354
Heat capacity at 298.15 K (cal/mol K): 39.484
Atomization energy at 0 K (kcal/mol): -2194.818149012
Atomization energy at 298.15 K (kcal/mol): -2208.5467909141
Atomization enthalpy at 298.15 K (kcal/mol): -2221.587682952
Atomization free energy at 298.15 K (kcal/mol): -2041.614964207