Molecule SMILES: COC12C3OC(C13)C2C
Rotational constants A, B, C (GHz): 2.70783, 1.57781, 1.23985
Dipole moment mu (Debye): 2.5001
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1073.1383
Zero-point vibrational energy (Hartree): 0.15774
Internal energy at 0 K (Hartree): -422.943691
Internal energy at 298.15 K (Hartree): -422.935262
Enthalpy at 298.15 K (Hartree): -422.934318
Free energy at 298.15 K (Hartree): -422.976671
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1809.9863320911
Atomization energy at 298.15 K (kcal/mol): -1821.583953429
Atomization enthalpy at 298.15 K (kcal/mol): -1832.252861447
Atomization free energy at 298.15 K (kcal/mol): -1681.1706570621