Molecule SMILES: C1C(=O)N(C=N1)CCO
Rotational constants A, B, C (GHz): 2.80556, 1.2827, 0.95065
Dipole moment mu (Debye): 3.2846
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1214.295
Zero-point vibrational energy (Hartree): 0.136684
Internal energy at 0 K (Hartree): -455.186391
Internal energy at 298.15 K (Hartree): -455.177786
Enthalpy at 298.15 K (Hartree): -455.176842
Free energy at 298.15 K (Hartree): -455.22053
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1665.074423703
Atomization energy at 298.15 K (kcal/mol): -1674.7832429511
Atomization enthalpy at 298.15 K (kcal/mol): -1684.266158959
Atomization free energy at 298.15 K (kcal/mol): -1549.740779539