Molecule SMILES: O=CC1C=CC2COC12
Rotational constants A, B, C (GHz): 2.93158, 1.53808, 1.23663
Dipole moment mu (Debye): 3.4543
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1026.9028
Zero-point vibrational energy (Hartree): 0.136486
Internal energy at 0 K (Hartree): -421.821066
Internal energy at 298.15 K (Hartree): -421.813513
Enthalpy at 298.15 K (Hartree): -421.812569
Free energy at 298.15 K (Hartree): -421.853733
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1733.38066088
Atomization energy at 298.15 K (kcal/mol): -1743.7508746141
Atomization enthalpy at 298.15 K (kcal/mol): -1753.233790622
Atomization free energy at 298.15 K (kcal/mol): -1617.739537306