Molecule SMILES: O=CCC1OCC2NC12
Rotational constants A, B, C (GHz): 4.21931, 0.97973, 0.86951
Dipole moment mu (Debye): 4.9193
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1317.1206
Zero-point vibrational energy (Hartree): 0.147812
Internal energy at 0 K (Hartree): -439.067468
Internal energy at 298.15 K (Hartree): -439.059235
Enthalpy at 298.15 K (Hartree): -439.058291
Free energy at 298.15 K (Hartree): -439.101442
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1739.0533422401
Atomization energy at 298.15 K (kcal/mol): -1749.884775089
Atomization enthalpy at 298.15 K (kcal/mol): -1759.960687102
Atomization free energy at 298.15 K (kcal/mol): -1617.2387851241