Molecule SMILES: CCOC1C(C)C1O
Rotational constants A, B, C (GHz): 3.38145, 1.26332, 1.16024
Dipole moment mu (Debye): 1.8956
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1161.4326
Zero-point vibrational energy (Hartree): 0.174855
Internal energy at 0 K (Hartree): -386.113758
Internal energy at 298.15 K (Hartree): -386.104184
Enthalpy at 298.15 K (Hartree): -386.10324
Free energy at 298.15 K (Hartree): -386.148511
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1820.2103362281
Atomization energy at 298.15 K (kcal/mol): -1831.977384996
Atomization enthalpy at 298.15 K (kcal/mol): -1843.239916528
Atomization free energy at 298.15 K (kcal/mol): -1688.263391289