Molecule SMILES: COC1CCC1(O)C#C
Rotational constants A, B, C (GHz): 2.02265, 1.54475, 1.1355
Dipole moment mu (Debye): 1.7552
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1168.2325
Zero-point vibrational energy (Hartree): 0.156014
Internal energy at 0 K (Hartree): -422.964182
Internal energy at 298.15 K (Hartree): -422.954378
Enthalpy at 298.15 K (Hartree): -422.953434
Free energy at 298.15 K (Hartree): -422.998661
Heat capacity at 298.15 K (cal/mol K): 36.26
Atomization energy at 0 K (kcal/mol): -1822.8446190101
Atomization energy at 298.15 K (kcal/mol): -1833.5794154731
Atomization enthalpy at 298.15 K (kcal/mol): -1844.248323491
Atomization free energy at 298.15 K (kcal/mol): -1694.9695799721