Molecule SMILES: CC1CC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 1.992, 1.78816, 0.97496
Dipole moment mu (Debye): 2.2721
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1175.0422
Zero-point vibrational energy (Hartree): 0.137474
Internal energy at 0 K (Hartree): -455.217361
Internal energy at 298.15 K (Hartree): -455.20921
Enthalpy at 298.15 K (Hartree): -455.208265
Free energy at 298.15 K (Hartree): -455.250249
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1684.508377433
Atomization energy at 298.15 K (kcal/mol): -1694.502085767
Atomization enthalpy at 298.15 K (kcal/mol): -1703.984374266
Atomization free energy at 298.15 K (kcal/mol): -1568.3897195101