Molecule SMILES: CC1=NCC2(O)CC2O1
Rotational constants A, B, C (GHz): 3.59098, 1.3015, 1.1001
Dipole moment mu (Debye): 1.5914
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1131.4492
Zero-point vibrational energy (Hartree): 0.147125
Internal energy at 0 K (Hartree): -439.085723
Internal energy at 298.15 K (Hartree): -439.077292
Enthalpy at 298.15 K (Hartree): -439.076348
Free energy at 298.15 K (Hartree): -439.11854
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1750.508519035
Atomization energy at 298.15 K (kcal/mol): -1761.215705102
Atomization enthalpy at 298.15 K (kcal/mol): -1771.291617115
Atomization free energy at 298.15 K (kcal/mol): -1627.967934006