Molecule SMILES: O=C1CC2CC(CO2)N1
Rotational constants A, B, C (GHz): 2.95926, 1.59423, 1.39696
Dipole moment mu (Debye): 3.9169
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 976.3988
Zero-point vibrational energy (Hartree): 0.151394
Internal energy at 0 K (Hartree): -439.137565
Internal energy at 298.15 K (Hartree): -439.130524
Enthalpy at 298.15 K (Hartree): -439.12958
Free energy at 298.15 K (Hartree): -439.169121
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1783.0398406131
Atomization energy at 298.15 K (kcal/mol): -1794.6192641901
Atomization enthalpy at 298.15 K (kcal/mol): -1804.695176203
Atomization free energy at 298.15 K (kcal/mol): -1659.7079667351