Molecule SMILES: CCC1OCCC2CC12
Rotational constants A, B, C (GHz): 2.90477, 1.27638, 0.99088
Dipole moment mu (Debye): 1.2121
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1292.9689
Zero-point vibrational energy (Hartree): 0.207573
Internal energy at 0 K (Hartree): -388.293826
Internal energy at 298.15 K (Hartree): -388.28504
Enthalpy at 298.15 K (Hartree): -388.284096
Free energy at 298.15 K (Hartree): -388.327223
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -2165.6898087411
Atomization energy at 298.15 K (kcal/mol): -2180.618247851
Atomization enthalpy at 298.15 K (kcal/mol): -2193.659139889
Atomization free energy at 298.15 K (kcal/mol): -2010.649905093