Molecule SMILES: NC(=O)OC1CC2NC12
Rotational constants A, B, C (GHz): 4.27055, 1.01657, 0.90925
Dipole moment mu (Debye): 2.0302
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1276.0129
Zero-point vibrational energy (Hartree): 0.136655
Internal energy at 0 K (Hartree): -455.137359
Internal energy at 298.15 K (Hartree): -455.12904
Enthalpy at 298.15 K (Hartree): -455.128096
Free energy at 298.15 K (Hartree): -455.171369
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1634.3064024151
Atomization energy at 298.15 K (kcal/mol): -1644.194689237
Atomization enthalpy at 298.15 K (kcal/mol): -1653.677605245
Atomization free energy at 298.15 K (kcal/mol): -1518.89180959