Molecule SMILES: O=C1CC2(CCO2)CN1
Rotational constants A, B, C (GHz): 3.92916, 1.15031, 1.06186
Dipole moment mu (Debye): 4.6436
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1165.5884
Zero-point vibrational energy (Hartree): 0.148928
Internal energy at 0 K (Hartree): -439.115485
Internal energy at 298.15 K (Hartree): -439.107484
Enthalpy at 298.15 K (Hartree): -439.106539
Free energy at 298.15 K (Hartree): -439.148717
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1769.1844418931
Atomization energy at 298.15 K (kcal/mol): -1780.16145683
Atomization enthalpy at 298.15 K (kcal/mol): -1790.236741334
Atomization free energy at 298.15 K (kcal/mol): -1646.904273099