Molecule SMILES: OC1C2C3CC3C12C#C
Rotational constants A, B, C (GHz): 2.69846, 1.5129, 1.19649
Dipole moment mu (Debye): 1.904
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1067.8553
Zero-point vibrational energy (Hartree): 0.134258
Internal energy at 0 K (Hartree): -384.573045
Internal energy at 298.15 K (Hartree): -384.564878
Enthalpy at 298.15 K (Hartree): -384.563934
Free energy at 298.15 K (Hartree): -384.605261
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1714.421103954
Atomization energy at 298.15 K (kcal/mol): -1724.406654671
Atomization enthalpy at 298.15 K (kcal/mol): -1733.889570679
Atomization free energy at 298.15 K (kcal/mol): -1598.752997493