Molecule SMILES: COC1CC2OC2C1C
Rotational constants A, B, C (GHz): 2.32863, 1.57603, 1.17721
Dipole moment mu (Debye): 2.5379
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1148.3695
Zero-point vibrational energy (Hartree): 0.182081
Internal energy at 0 K (Hartree): -424.211088
Internal energy at 298.15 K (Hartree): -424.202143
Enthalpy at 298.15 K (Hartree): -424.201199
Free energy at 298.15 K (Hartree): -424.244681
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1977.4377362501
Atomization energy at 298.15 K (kcal/mol): -1990.4886684321
Atomization enthalpy at 298.15 K (kcal/mol): -2002.34356846
Atomization free energy at 298.15 K (kcal/mol): -1835.6357624661