Molecule SMILES: CC(C#C)C12CC1CO2
Rotational constants A, B, C (GHz): 2.87455, 1.31507, 1.05955
Dipole moment mu (Debye): 1.1461
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1185.7332
Zero-point vibrational energy (Hartree): 0.15731
Internal energy at 0 K (Hartree): -385.814484
Internal energy at 298.15 K (Hartree): -385.805526
Enthalpy at 298.15 K (Hartree): -385.804582
Free energy at 298.15 K (Hartree): -385.848159
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1865.5836294911
Atomization energy at 298.15 K (kcal/mol): -1876.8499260771
Atomization enthalpy at 298.15 K (kcal/mol): -1887.518834095
Atomization free energy at 298.15 K (kcal/mol): -1737.4600968891