Molecule SMILES: COC1(C#C)C2CCC12
Rotational constants A, B, C (GHz): 2.61352, 1.49427, 1.14773
Dipole moment mu (Debye): 1.0477
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1130.2498
Zero-point vibrational energy (Hartree): 0.157502
Internal energy at 0 K (Hartree): -385.811371
Internal energy at 298.15 K (Hartree): -385.802452
Enthalpy at 298.15 K (Hartree): -385.801508
Free energy at 298.15 K (Hartree): -385.844642
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1863.6301939741
Atomization energy at 298.15 K (kcal/mol): -1874.9209634111
Atomization enthalpy at 298.15 K (kcal/mol): -1885.589871429
Atomization free energy at 298.15 K (kcal/mol): -1735.2531477361