Molecule SMILES: COC12C3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.43187, 1.65568, 1.38879
Dipole moment mu (Debye): 1.5249
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1032.3326
Zero-point vibrational energy (Hartree): 0.158081
Internal energy at 0 K (Hartree): -422.956387
Internal energy at 298.15 K (Hartree): -422.947804
Enthalpy at 298.15 K (Hartree): -422.946859
Free energy at 298.15 K (Hartree): -422.989477
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1817.9531863551
Atomization energy at 298.15 K (kcal/mol): -1829.4541713071
Atomization enthalpy at 298.15 K (kcal/mol): -1840.122451816
Atomization free energy at 298.15 K (kcal/mol): -1689.2065373161