Molecule SMILES: O=C1OC2CNC12
Rotational constants A, B, C (GHz): 5.97874, 2.62645, 2.14791
Dipole moment mu (Debye): 4.9712
Isotropic polarizability alpha (Bohr^3): 49.65
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 597.2469
Zero-point vibrational energy (Hartree): 0.091642
Internal energy at 0 K (Hartree): -360.49554
Internal energy at 298.15 K (Hartree): -360.4901
Enthalpy at 298.15 K (Hartree): -360.489155
Free energy at 298.15 K (Hartree): -360.524794
Heat capacity at 298.15 K (cal/mol K): 20.221
Atomization energy at 0 K (kcal/mol): -1188.5447166121
Atomization energy at 298.15 K (kcal/mol): -1195.796210616
Atomization enthalpy at 298.15 K (kcal/mol): -1202.314774108
Atomization free energy at 298.15 K (kcal/mol): -1108.76447737