Molecule SMILES: C1CC2OCCCC12
Rotational constants A, B, C (GHz): 3.3827, 2.10583, 1.56304
Dipole moment mu (Debye): 1.2694
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 884.5409
Zero-point vibrational energy (Hartree): 0.180265
Internal energy at 0 K (Hartree): -349.005318
Internal energy at 298.15 K (Hartree): -348.998483
Enthalpy at 298.15 K (Hartree): -348.997539
Free energy at 298.15 K (Hartree): -349.036025
Heat capacity at 298.15 K (cal/mol K): 27.823
Atomization energy at 0 K (kcal/mol): -1888.839113031
Atomization energy at 298.15 K (kcal/mol): -1902.3255364591
Atomization enthalpy at 298.15 K (kcal/mol): -1913.588067991
Atomization free energy at 298.15 K (kcal/mol): -1754.60929035