Molecule SMILES: C1C2C3C1C2C31COC1
Rotational constants A, B, C (GHz): 4.96861, 1.22503, 1.13598
Dipole moment mu (Debye): 1.9987
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1106.787
Zero-point vibrational energy (Hartree): 0.160293
Internal energy at 0 K (Hartree): -385.784836
Internal energy at 298.15 K (Hartree): -385.77776
Enthalpy at 298.15 K (Hartree): -385.776815
Free energy at 298.15 K (Hartree): -385.81672
Heat capacity at 298.15 K (cal/mol K): 28.123
Atomization energy at 0 K (kcal/mol): -1846.979242659
Atomization energy at 298.15 K (kcal/mol): -1859.4265111831
Atomization enthalpy at 298.15 K (kcal/mol): -1870.094791692
Atomization free energy at 298.15 K (kcal/mol): -1717.731841438