Molecule SMILES: C1CC23CCC(OC12)O3
Rotational constants A, B, C (GHz): 3.05873, 1.89792, 1.55202
Dipole moment mu (Debye): 1.6967
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 917.8802
Zero-point vibrational energy (Hartree): 0.162449
Internal energy at 0 K (Hartree): -423.020673
Internal energy at 298.15 K (Hartree): -423.01412
Enthalpy at 298.15 K (Hartree): -423.013176
Free energy at 298.15 K (Hartree): -423.05122
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1858.2932299291
Atomization energy at 298.15 K (kcal/mol): -1871.0680581511
Atomization enthalpy at 298.15 K (kcal/mol): -1881.736966169
Atomization free energy at 298.15 K (kcal/mol): -1727.9508255031