Molecule SMILES: C1CN1CC2OCCO2
Rotational constants A, B, C (GHz): 3.24949, 1.17107, 1.10159
Dipole moment mu (Debye): 0.9273
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1203.3699
Zero-point vibrational energy (Hartree): 0.171736
Internal energy at 0 K (Hartree): -440.24607
Internal energy at 298.15 K (Hartree): -440.237583
Enthalpy at 298.15 K (Hartree): -440.236639
Free energy at 298.15 K (Hartree): -440.28011
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1850.785084744
Atomization energy at 298.15 K (kcal/mol): -1863.234235795
Atomization enthalpy at 298.15 K (kcal/mol): -1874.4961398181
Atomization free energy at 298.15 K (kcal/mol): -1715.64098145