Molecule SMILES: CC1OCC=CC1O
Rotational constants A, B, C (GHz): 2.93783, 2.15107, 1.46945
Dipole moment mu (Debye): 1.8073
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 896.7856
Zero-point vibrational energy (Hartree): 0.154214
Internal energy at 0 K (Hartree): -384.946158
Internal energy at 298.15 K (Hartree): -384.938373
Enthalpy at 298.15 K (Hartree): -384.937429
Free energy at 298.15 K (Hartree): -384.977914
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1715.3824477421
Atomization energy at 298.15 K (kcal/mol): -1726.495004623
Atomization enthalpy at 298.15 K (kcal/mol): -1736.571544145
Atomization free energy at 298.15 K (kcal/mol): -1594.925820102