Molecule SMILES: O=C1OCCC2NC12
Rotational constants A, B, C (GHz): 3.21809, 2.38395, 1.52176
Dipole moment mu (Debye): 5.036
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 808.4039
Zero-point vibrational energy (Hartree): 0.121332
Internal energy at 0 K (Hartree): -399.807937
Internal energy at 298.15 K (Hartree): -399.801436
Enthalpy at 298.15 K (Hartree): -399.800492
Free energy at 298.15 K (Hartree): -399.838796
Heat capacity at 298.15 K (cal/mol K): 24.732
Atomization energy at 0 K (kcal/mol): -1480.385974823
Atomization energy at 298.15 K (kcal/mol): -1489.6379675191
Atomization enthalpy at 298.15 K (kcal/mol): -1497.935519026
Atomization free energy at 298.15 K (kcal/mol): -1379.114807349