Molecule SMILES: O=CC1=CC2COC1C2
Rotational constants A, B, C (GHz): 3.48389, 1.34215, 1.23503
Dipole moment mu (Debye): 4.3135
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1047.6679
Zero-point vibrational energy (Hartree): 0.137979
Internal energy at 0 K (Hartree): -421.837246
Internal energy at 298.15 K (Hartree): -421.830256
Enthalpy at 298.15 K (Hartree): -421.829312
Free energy at 298.15 K (Hartree): -421.868813
Heat capacity at 298.15 K (cal/mol K): 27.473
Atomization energy at 0 K (kcal/mol): -1743.5337565001
Atomization energy at 298.15 K (kcal/mol): -1754.2572578011
Atomization enthalpy at 298.15 K (kcal/mol): -1763.740173809
Atomization free energy at 298.15 K (kcal/mol): -1627.202373026