Molecule SMILES: OC1(C#C)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.54555, 1.44829, 1.18192
Dipole moment mu (Debye): 1.114
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1048.2713
Zero-point vibrational energy (Hartree): 0.134677
Internal energy at 0 K (Hartree): -384.573132
Internal energy at 298.15 K (Hartree): -384.565441
Enthalpy at 298.15 K (Hartree): -384.564497
Free energy at 298.15 K (Hartree): -384.604925
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1714.475697237
Atomization energy at 298.15 K (kcal/mol): -1724.7599422381
Atomization enthalpy at 298.15 K (kcal/mol): -1734.242858246
Atomization free energy at 298.15 K (kcal/mol): -1598.5421544691