Molecule SMILES: C1C2CCC3COCC123
Rotational constants A, B, C (GHz): 2.73474, 1.73958, 1.3025
Dipole moment mu (Debye): 1.6576
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1036.8491
Zero-point vibrational energy (Hartree): 0.186063
Internal energy at 0 K (Hartree): -387.096391
Internal energy at 298.15 K (Hartree): -387.088961
Enthalpy at 298.15 K (Hartree): -387.088017
Free energy at 298.15 K (Hartree): -387.128171
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -2042.14018924
Atomization energy at 298.15 K (kcal/mol): -2056.1424250661
Atomization enthalpy at 298.15 K (kcal/mol): -2067.997325094
Atomization free energy at 298.15 K (kcal/mol): -1899.4565653111