Molecule SMILES: COC12CC3C1C(O)C23
Rotational constants A, B, C (GHz): 2.34342, 1.84509, 1.23567
Dipole moment mu (Debye): 2.4688
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1051.0027
Zero-point vibrational energy (Hartree): 0.159035
Internal energy at 0 K (Hartree): -422.940034
Internal energy at 298.15 K (Hartree): -422.93201
Enthalpy at 298.15 K (Hartree): -422.931065
Free energy at 298.15 K (Hartree): -422.972517
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1807.6915316781
Atomization energy at 298.15 K (kcal/mol): -1819.5432941611
Atomization enthalpy at 298.15 K (kcal/mol): -1830.21157467
Atomization free energy at 298.15 K (kcal/mol): -1678.563984676