Molecule SMILES: COC12CC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.56199, 1.6773, 1.33301
Dipole moment mu (Debye): 0.9865
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1027.9977
Zero-point vibrational energy (Hartree): 0.158512
Internal energy at 0 K (Hartree): -422.960863
Internal energy at 298.15 K (Hartree): -422.95247
Enthalpy at 298.15 K (Hartree): -422.951525
Free energy at 298.15 K (Hartree): -422.993783
Heat capacity at 298.15 K (cal/mol K): 32.269
Atomization energy at 0 K (kcal/mol): -1820.7619166391
Atomization energy at 298.15 K (kcal/mol): -1832.382128301
Atomization enthalpy at 298.15 K (kcal/mol): -1843.05040881
Atomization free energy at 298.15 K (kcal/mol): -1691.9085910701