Molecule SMILES: COC12CC3C1OC23
Rotational constants A, B, C (GHz): 4.01718, 1.95528, 1.63144
Dipole moment mu (Debye): 2.5965
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 823.9542
Zero-point vibrational energy (Hartree): 0.129603
Internal energy at 0 K (Hartree): -383.629721
Internal energy at 298.15 K (Hartree): -383.622839
Enthalpy at 298.15 K (Hartree): -383.621895
Free energy at 298.15 K (Hartree): -383.660943
Heat capacity at 298.15 K (cal/mol K): 26.207
Atomization energy at 0 K (kcal/mol): -1517.1580022231
Atomization energy at 298.15 K (kcal/mol): -1527.0600942431
Atomization enthalpy at 298.15 K (kcal/mol): -1535.950641755
Atomization free energy at 298.15 K (kcal/mol): -1409.737246549