Molecule SMILES: COC1CC1OCC#C
Rotational constants A, B, C (GHz): 3.28136, 0.93225, 0.84888
Dipole moment mu (Debye): 1.5865
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1427.3214
Zero-point vibrational energy (Hartree): 0.155664
Internal energy at 0 K (Hartree): -422.938571
Internal energy at 298.15 K (Hartree): -422.928651
Enthalpy at 298.15 K (Hartree): -422.927707
Free energy at 298.15 K (Hartree): -422.974307
Heat capacity at 298.15 K (cal/mol K): 35.516
Atomization energy at 0 K (kcal/mol): -1806.7734860111
Atomization energy at 298.15 K (kcal/mol): -1817.43549143
Atomization enthalpy at 298.15 K (kcal/mol): -1828.104399448
Atomization free energy at 298.15 K (kcal/mol): -1679.687225786