Molecule SMILES: O=CNC1CC2OC12
Rotational constants A, B, C (GHz): 5.76757, 1.25511, 1.17592
Dipole moment mu (Debye): 2.5854
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1003.4631
Zero-point vibrational energy (Hartree): 0.119191
Internal energy at 0 K (Hartree): -399.781271
Internal energy at 298.15 K (Hartree): -399.77414
Enthalpy at 298.15 K (Hartree): -399.773195
Free energy at 298.15 K (Hartree): -399.813481
Heat capacity at 298.15 K (cal/mol K): 25.976
Atomization energy at 0 K (kcal/mol): -1463.652819829
Atomization energy at 298.15 K (kcal/mol): -1472.509481855
Atomization enthalpy at 298.15 K (kcal/mol): -1480.806405853
Atomization free energy at 298.15 K (kcal/mol): -1363.2294170141