Molecule SMILES: CCC1OC2(CC12)C#C
Rotational constants A, B, C (GHz): 4.19622, 0.98505, 0.87952
Dipole moment mu (Debye): 1.7994
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1368.5624
Zero-point vibrational energy (Hartree): 0.157116
Internal energy at 0 K (Hartree): -385.819537
Internal energy at 298.15 K (Hartree): -385.81055
Enthalpy at 298.15 K (Hartree): -385.809605
Free energy at 298.15 K (Hartree): -385.853188
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1868.7544324681
Atomization energy at 298.15 K (kcal/mol): -1880.002531293
Atomization enthalpy at 298.15 K (kcal/mol): -1890.670811802
Atomization free energy at 298.15 K (kcal/mol): -1740.61583965