Molecule SMILES: CC1OC(=O)CC2NC12
Rotational constants A, B, C (GHz): 2.56634, 1.63521, 1.18709
Dipole moment mu (Debye): 4.7695
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1059.6073
Zero-point vibrational energy (Hartree): 0.14906
Internal energy at 0 K (Hartree): -439.102217
Internal energy at 298.15 K (Hartree): -439.094315
Enthalpy at 298.15 K (Hartree): -439.093371
Free energy at 298.15 K (Hartree): -439.134888
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1760.8586524811
Atomization energy at 298.15 K (kcal/mol): -1771.897790809
Atomization enthalpy at 298.15 K (kcal/mol): -1781.973702822
Atomization free energy at 298.15 K (kcal/mol): -1638.226451138