Molecule SMILES: OC1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.36388, 2.19606, 1.5265
Dipole moment mu (Debye): 1.4602
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 826.5226
Zero-point vibrational energy (Hartree): 0.131759
Internal energy at 0 K (Hartree): -383.728672
Internal energy at 298.15 K (Hartree): -383.72187
Enthalpy at 298.15 K (Hartree): -383.720925
Free energy at 298.15 K (Hartree): -383.759456
Heat capacity at 298.15 K (cal/mol K): 26.714
Atomization energy at 0 K (kcal/mol): -1579.2506452821
Atomization energy at 298.15 K (kcal/mol): -1589.2029380221
Atomization enthalpy at 298.15 K (kcal/mol): -1598.092858025
Atomization free energy at 298.15 K (kcal/mol): -1471.5550406661