Molecule SMILES: CC1=CCOC2CC12
Rotational constants A, B, C (GHz): 3.176, 2.1829, 1.42725
Dipole moment mu (Debye): 1.4147
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 901.8835
Zero-point vibrational energy (Hartree): 0.154635
Internal energy at 0 K (Hartree): -347.796228
Internal energy at 298.15 K (Hartree): -347.788915
Enthalpy at 298.15 K (Hartree): -347.787971
Free energy at 298.15 K (Hartree): -347.827505
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1757.975876135
Atomization energy at 298.15 K (kcal/mol): -1769.385244773
Atomization enthalpy at 298.15 K (kcal/mol): -1779.461784295
Atomization free energy at 298.15 K (kcal/mol): -1637.474695356