Molecule SMILES: CC1OC(C=O)C2NC12
Rotational constants A, B, C (GHz): 3.29411, 1.23365, 1.04612
Dipole moment mu (Debye): 4.016
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1171.9512
Zero-point vibrational energy (Hartree): 0.14708
Internal energy at 0 K (Hartree): -439.071354
Internal energy at 298.15 K (Hartree): -439.062972
Enthalpy at 298.15 K (Hartree): -439.062028
Free energy at 298.15 K (Hartree): -439.104895
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1741.4918422141
Atomization energy at 298.15 K (kcal/mol): -1752.2297762221
Atomization enthalpy at 298.15 K (kcal/mol): -1762.305688235
Atomization free energy at 298.15 K (kcal/mol): -1619.405573701