Molecule SMILES: C1C2CC11OC1COC2
Rotational constants A, B, C (GHz): 2.36362, 2.1791, 1.45581
Dipole moment mu (Debye): 1.7624
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 936.4495
Zero-point vibrational energy (Hartree): 0.161579
Internal energy at 0 K (Hartree): -422.963745
Internal energy at 298.15 K (Hartree): -422.956852
Enthalpy at 298.15 K (Hartree): -422.955908
Free energy at 298.15 K (Hartree): -422.994605
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1822.5703975771
Atomization energy at 298.15 K (kcal/mol): -1835.1318727391
Atomization enthalpy at 298.15 K (kcal/mol): -1845.8007807571
Atomization free energy at 298.15 K (kcal/mol): -1692.424403468