Molecule SMILES: CCOC1C2CCC12O
Rotational constants A, B, C (GHz): 3.16938, 1.01034, 0.91083
Dipole moment mu (Debye): 1.2116
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1392.5532
Zero-point vibrational energy (Hartree): 0.180825
Internal energy at 0 K (Hartree): -424.185813
Internal energy at 298.15 K (Hartree): -424.176217
Enthalpy at 298.15 K (Hartree): -424.175273
Free energy at 298.15 K (Hartree): -424.220549
Heat capacity at 298.15 K (cal/mol K): 35.584
Atomization energy at 0 K (kcal/mol): -1961.5774462751
Atomization energy at 298.15 K (kcal/mol): -1974.2198700981
Atomization enthalpy at 298.15 K (kcal/mol): -1986.074770126
Atomization free energy at 298.15 K (kcal/mol): -1820.4927152781