Molecule SMILES: NC(=O)C1(N)C2CC1O2
Rotational constants A, B, C (GHz): 2.94178, 1.55414, 1.20724
Dipole moment mu (Debye): 2.3382
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1027.4206
Zero-point vibrational energy (Hartree): 0.136625
Internal energy at 0 K (Hartree): -455.096782
Internal energy at 298.15 K (Hartree): -455.088773
Enthalpy at 298.15 K (Hartree): -455.087829
Free energy at 298.15 K (Hartree): -455.129248
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1608.843969722
Atomization energy at 298.15 K (kcal/mol): -1618.926784334
Atomization enthalpy at 298.15 K (kcal/mol): -1628.409700342
Atomization free energy at 298.15 K (kcal/mol): -1492.460503001