Molecule SMILES: C1C=CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.51069, 2.76258, 2.035
Dipole moment mu (Debye): 1.5583
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 707.8569
Zero-point vibrational energy (Hartree): 0.133204
Internal energy at 0 K (Hartree): -346.573242
Internal energy at 298.15 K (Hartree): -346.56758
Enthalpy at 298.15 K (Hartree): -346.566636
Free energy at 298.15 K (Hartree): -346.602615
Heat capacity at 298.15 K (cal/mol K): 23.786
Atomization energy at 0 K (kcal/mol): -1618.392774175
Atomization energy at 298.15 K (kcal/mol): -1629.0610546841
Atomization enthalpy at 298.15 K (kcal/mol): -1637.951602196
Atomization free energy at 298.15 K (kcal/mol): -1510.0677780321