Molecule SMILES: CC1=CCOC2CC12O
Rotational constants A, B, C (GHz): 2.23822, 1.81955, 1.22231
Dipole moment mu (Debye): 1.8692
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1072.1927
Zero-point vibrational energy (Hartree): 0.158432
Internal energy at 0 K (Hartree): -423.010564
Internal energy at 298.15 K (Hartree): -423.001974
Enthalpy at 298.15 K (Hartree): -423.001029
Free energy at 298.15 K (Hartree): -423.04326
Heat capacity at 298.15 K (cal/mol K): 33.356
Atomization energy at 0 K (kcal/mol): -1851.9497414481
Atomization energy at 298.15 K (kcal/mol): -1863.4463338371
Atomization enthalpy at 298.15 K (kcal/mol): -1874.1146143461
Atomization free energy at 298.15 K (kcal/mol): -1722.955853863