Molecule SMILES: C1C2C3OC1C=CC23
Rotational constants A, B, C (GHz): 3.2063, 2.98124, 2.48393
Dipole moment mu (Debye): 1.3462
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 663.2166
Zero-point vibrational energy (Hartree): 0.134368
Internal energy at 0 K (Hartree): -346.605677
Internal energy at 298.15 K (Hartree): -346.600396
Enthalpy at 298.15 K (Hartree): -346.599452
Free energy at 298.15 K (Hartree): -346.634588
Heat capacity at 298.15 K (cal/mol K): 23.065
Atomization energy at 0 K (kcal/mol): -1638.7460285901
Atomization energy at 298.15 K (kcal/mol): -1649.653390028
Atomization enthalpy at 298.15 K (kcal/mol): -1658.54393754
Atomization free energy at 298.15 K (kcal/mol): -1530.131123289