Molecule SMILES: CC1=C2CCOC2OC1
Rotational constants A, B, C (GHz): 2.64798, 1.6533, 1.12233
Dipole moment mu (Debye): 3.3303
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1108.1977
Zero-point vibrational energy (Hartree): 0.160433
Internal energy at 0 K (Hartree): -423.035982
Internal energy at 298.15 K (Hartree): -423.027872
Enthalpy at 298.15 K (Hartree): -423.026928
Free energy at 298.15 K (Hartree): -423.068884
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1867.8997652101
Atomization energy at 298.15 K (kcal/mol): -1879.6975619191
Atomization enthalpy at 298.15 K (kcal/mol): -1890.366469937
Atomization free energy at 298.15 K (kcal/mol): -1739.0351444791