Molecule SMILES: CC1=CC2OC3C1C23O
Rotational constants A, B, C (GHz): 2.87999, 1.54447, 1.35092
Dipole moment mu (Debye): 0.7907
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1013.4234
Zero-point vibrational energy (Hartree): 0.135412
Internal energy at 0 K (Hartree): -421.779519
Internal energy at 298.15 K (Hartree): -421.771942
Enthalpy at 298.15 K (Hartree): -421.770998
Free energy at 298.15 K (Hartree): -421.811146
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1707.3095444571
Atomization energy at 298.15 K (kcal/mol): -1717.6646979751
Atomization enthalpy at 298.15 K (kcal/mol): -1727.1476139831
Atomization free energy at 298.15 K (kcal/mol): -1591.015811523