Molecule SMILES: OC1C2CCC2C1C#C
Rotational constants A, B, C (GHz): 2.25947, 1.71116, 1.33737
Dipole moment mu (Debye): 1.4557
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1040.5449
Zero-point vibrational energy (Hartree): 0.159037
Internal energy at 0 K (Hartree): -385.826858
Internal energy at 298.15 K (Hartree): -385.818442
Enthalpy at 298.15 K (Hartree): -385.817498
Free energy at 298.15 K (Hartree): -385.860066
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1873.3484258571
Atomization energy at 298.15 K (kcal/mol): -1884.954832321
Atomization enthalpy at 298.15 K (kcal/mol): -1895.623740339
Atomization free energy at 298.15 K (kcal/mol): -1744.931846552