Molecule SMILES: C1C2C1C1CC2COC1
Rotational constants A, B, C (GHz): 2.39463, 1.89116, 1.86711
Dipole moment mu (Debye): 1.3956
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 925.4582
Zero-point vibrational energy (Hartree): 0.187239
Internal energy at 0 K (Hartree): -387.081515
Internal energy at 298.15 K (Hartree): -387.074791
Enthalpy at 298.15 K (Hartree): -387.073847
Free energy at 298.15 K (Hartree): -387.112105
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -2032.8053653561
Atomization energy at 298.15 K (kcal/mol): -2047.2506225361
Atomization enthalpy at 298.15 K (kcal/mol): -2059.105522564
Atomization free energy at 298.15 K (kcal/mol): -1889.3750057171