Molecule SMILES: COC1(C)C2OC1C2C
Rotational constants A, B, C (GHz): 2.9366, 1.4287, 1.10029
Dipole moment mu (Debye): 1.525
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1174.8878
Zero-point vibrational energy (Hartree): 0.179855
Internal energy at 0 K (Hartree): -424.133638
Internal energy at 298.15 K (Hartree): -424.124062
Enthalpy at 298.15 K (Hartree): -424.123118
Free energy at 298.15 K (Hartree): -424.168319
Heat capacity at 298.15 K (cal/mol K): 35.731
Atomization energy at 0 K (kcal/mol): -1928.8371642001
Atomization energy at 298.15 K (kcal/mol): -1941.4921382031
Atomization enthalpy at 298.15 K (kcal/mol): -1953.347038231
Atomization free energy at 298.15 K (kcal/mol): -1787.7179202081