Molecule SMILES: O=C1NC2CCOC12
Rotational constants A, B, C (GHz): 3.83102, 2.05697, 1.66061
Dipole moment mu (Debye): 4.4706
Isotropic polarizability alpha (Bohr^3): 60.66
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 787.0349
Zero-point vibrational energy (Hartree): 0.121248
Internal energy at 0 K (Hartree): -399.821742
Internal energy at 298.15 K (Hartree): -399.815302
Enthalpy at 298.15 K (Hartree): -399.814358
Free energy at 298.15 K (Hartree): -399.852467
Heat capacity at 298.15 K (cal/mol K): 24.602
Atomization energy at 0 K (kcal/mol): -1489.048736568
Atomization energy at 298.15 K (kcal/mol): -1498.339007313
Atomization enthalpy at 298.15 K (kcal/mol): -1506.63655882
Atomization free energy at 298.15 K (kcal/mol): -1387.693482888