Molecule SMILES: COC(=O)C(N)C1CO1
Rotational constants A, B, C (GHz): 3.03976, 1.06918, 0.89574
Dipole moment mu (Debye): 2.4383
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1331.6293
Zero-point vibrational energy (Hartree): 0.146349
Internal energy at 0 K (Hartree): -476.21905
Internal energy at 298.15 K (Hartree): -476.209285
Enthalpy at 298.15 K (Hartree): -476.208341
Free energy at 298.15 K (Hartree): -476.254692
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1697.496558715
Atomization energy at 298.15 K (kcal/mol): -1707.366020267
Atomization enthalpy at 298.15 K (kcal/mol): -1717.44193228
Atomization free energy at 298.15 K (kcal/mol): -1576.472662939