Molecule SMILES: NC(=O)N1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.11677, 1.2398, 0.93294
Dipole moment mu (Debye): 1.9993
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1186.2495
Zero-point vibrational energy (Hartree): 0.112289
Internal energy at 0 K (Hartree): -491.140453
Internal energy at 298.15 K (Hartree): -491.131506
Enthalpy at 298.15 K (Hartree): -491.130561
Free energy at 298.15 K (Hartree): -491.174714
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1499.914682412
Atomization energy at 298.15 K (kcal/mol): -1507.631160585
Atomization enthalpy at 298.15 K (kcal/mol): -1515.927457074
Atomization free energy at 298.15 K (kcal/mol): -1397.772532446