Molecule SMILES: O=CC1=CC2OC2CC1
Rotational constants A, B, C (GHz): 3.81777, 1.17684, 0.98728
Dipole moment mu (Debye): 3.0883
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1174.2002
Zero-point vibrational energy (Hartree): 0.13688
Internal energy at 0 K (Hartree): -421.840065
Internal energy at 298.15 K (Hartree): -421.832551
Enthalpy at 298.15 K (Hartree): -421.831607
Free energy at 298.15 K (Hartree): -421.872206
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1745.302704371
Atomization energy at 298.15 K (kcal/mol): -1755.6973909561
Atomization enthalpy at 298.15 K (kcal/mol): -1765.180306964
Atomization free energy at 298.15 K (kcal/mol): -1629.3315110631