Molecule SMILES: N=C1COC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.00547, 1.64994, 1.19012
Dipole moment mu (Debye): 1.8168
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 991.7055
Zero-point vibrational energy (Hartree): 0.114357
Internal energy at 0 K (Hartree): -453.947584
Internal energy at 298.15 K (Hartree): -453.94038
Enthalpy at 298.15 K (Hartree): -453.939436
Free energy at 298.15 K (Hartree): -453.979584
Heat capacity at 298.15 K (cal/mol K): 27.206
Atomization energy at 0 K (kcal/mol): -1515.5635018541
Atomization energy at 298.15 K (kcal/mol): -1524.374355723
Atomization enthalpy at 298.15 K (kcal/mol): -1532.671279721
Atomization free energy at 298.15 K (kcal/mol): -1412.258577711