Molecule SMILES: CC1OCC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.89486, 1.42745, 0.99777
Dipole moment mu (Debye): 0.7251
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1156.7631
Zero-point vibrational energy (Hartree): 0.137022
Internal energy at 0 K (Hartree): -455.194078
Internal energy at 298.15 K (Hartree): -455.185829
Enthalpy at 298.15 K (Hartree): -455.184885
Free energy at 298.15 K (Hartree): -455.227198
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1669.898085386
Atomization energy at 298.15 K (kcal/mol): -1679.830297838
Atomization enthalpy at 298.15 K (kcal/mol): -1689.313213846
Atomization free energy at 298.15 K (kcal/mol): -1553.925009551