Molecule SMILES: O=C1CC2CNC1CO2
Rotational constants A, B, C (GHz): 2.55651, 1.6821, 1.65175
Dipole moment mu (Debye): 2.8415
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 933.746
Zero-point vibrational energy (Hartree): 0.15061
Internal energy at 0 K (Hartree): -439.100085
Internal energy at 298.15 K (Hartree): -439.092859
Enthalpy at 298.15 K (Hartree): -439.091915
Free energy at 298.15 K (Hartree): -439.131787
Heat capacity at 298.15 K (cal/mol K): 28.636
Atomization energy at 0 K (kcal/mol): -1759.520803293
Atomization energy at 298.15 K (kcal/mol): -1770.984137705
Atomization enthalpy at 298.15 K (kcal/mol): -1781.060049718
Atomization free energy at 298.15 K (kcal/mol): -1636.280545729