Molecule SMILES: CC1C2CC2C1C#C
Rotational constants A, B, C (GHz): 3.00993, 1.9742, 1.52424
Dipole moment mu (Debye): 0.8255
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 903.024
Zero-point vibrational energy (Hartree): 0.153094
Internal energy at 0 K (Hartree): -310.608085
Internal energy at 298.15 K (Hartree): -310.600225
Enthalpy at 298.15 K (Hartree): -310.599281
Free energy at 298.15 K (Hartree): -310.639904
Heat capacity at 298.15 K (cal/mol K): 30.469
Atomization energy at 0 K (kcal/mol): -1776.590303111
Atomization energy at 298.15 K (kcal/mol): -1787.6570518351
Atomization enthalpy at 298.15 K (kcal/mol): -1797.733591357
Atomization free energy at 298.15 K (kcal/mol): -1656.685255882