Molecule SMILES: OC(C#C)C1CC2CC12
Rotational constants A, B, C (GHz): 2.90091, 1.20335, 0.95828
Dipole moment mu (Debye): 1.6271
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1253.9408
Zero-point vibrational energy (Hartree): 0.158089
Internal energy at 0 K (Hartree): -385.815677
Internal energy at 298.15 K (Hartree): -385.806788
Enthalpy at 298.15 K (Hartree): -385.805843
Free energy at 298.15 K (Hartree): -385.849407
Heat capacity at 298.15 K (cal/mol K): 33.993
Atomization energy at 0 K (kcal/mol): -1866.332247728
Atomization energy at 298.15 K (kcal/mol): -1877.641842435
Atomization enthalpy at 298.15 K (kcal/mol): -1888.310122944
Atomization free energy at 298.15 K (kcal/mol): -1738.243228121