Molecule SMILES: NC(=O)C(O)CN1CC1
Rotational constants A, B, C (GHz): 3.0695, 1.0226, 0.84203
Dipole moment mu (Debye): 4.4401
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1376.133
Zero-point vibrational energy (Hartree): 0.159335
Internal energy at 0 K (Hartree): -456.347572
Internal energy at 298.15 K (Hartree): -456.33846
Enthalpy at 298.15 K (Hartree): -456.337516
Free energy at 298.15 K (Hartree): -456.381863
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -1765.8743319181
Atomization energy at 298.15 K (kcal/mol): -1777.042109591
Atomization enthalpy at 298.15 K (kcal/mol): -1787.711017609
Atomization free energy at 298.15 K (kcal/mol): -1637.26510735