Molecule SMILES: COC1CC=CCO1
Rotational constants A, B, C (GHz): 4.37993, 1.54863, 1.20846
Dipole moment mu (Debye): 1.4468
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1009.921
Zero-point vibrational energy (Hartree): 0.154161
Internal energy at 0 K (Hartree): -384.940499
Internal energy at 298.15 K (Hartree): -384.932705
Enthalpy at 298.15 K (Hartree): -384.931761
Free energy at 298.15 K (Hartree): -384.97268
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1711.831374311
Atomization energy at 298.15 K (kcal/mol): -1722.938283611
Atomization enthalpy at 298.15 K (kcal/mol): -1733.014823133
Atomization free energy at 298.15 K (kcal/mol): -1591.641437996