Molecule SMILES: C1OC2C3CC12OC3
Rotational constants A, B, C (GHz): 3.91019, 2.32324, 2.20752
Dipole moment mu (Debye): 2.3781
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 704.2617
Zero-point vibrational energy (Hartree): 0.131906
Internal energy at 0 K (Hartree): -383.617363
Internal energy at 298.15 K (Hartree): -383.611625
Enthalpy at 298.15 K (Hartree): -383.610681
Free energy at 298.15 K (Hartree): -383.646784
Heat capacity at 298.15 K (cal/mol K): 24.087
Atomization energy at 0 K (kcal/mol): -1509.4032460011
Atomization energy at 298.15 K (kcal/mol): -1520.0232083171
Atomization enthalpy at 298.15 K (kcal/mol): -1528.913755829
Atomization free energy at 298.15 K (kcal/mol): -1400.8523466181