Molecule SMILES: O=C1C2CC3COC1C23
Rotational constants A, B, C (GHz): 2.86268, 1.85822, 1.43972
Dipole moment mu (Debye): 4.0089
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 923.7695
Zero-point vibrational energy (Hartree): 0.137855
Internal energy at 0 K (Hartree): -421.815272
Internal energy at 298.15 K (Hartree): -421.808428
Enthalpy at 298.15 K (Hartree): -421.807484
Free energy at 298.15 K (Hartree): -421.846892
Heat capacity at 298.15 K (cal/mol K): 26.806
Atomization energy at 0 K (kcal/mol): -1729.7448737341
Atomization energy at 298.15 K (kcal/mol): -1740.5599913491
Atomization enthalpy at 298.15 K (kcal/mol): -1750.042907357
Atomization free energy at 298.15 K (kcal/mol): -1613.4467482371