Molecule SMILES: OCC1CC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.03802, 1.16757, 0.92178
Dipole moment mu (Debye): 4.8387
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1243.7586
Zero-point vibrational energy (Hartree): 0.136546
Internal energy at 0 K (Hartree): -455.173921
Internal energy at 298.15 K (Hartree): -455.165187
Enthalpy at 298.15 K (Hartree): -455.164243
Free energy at 298.15 K (Hartree): -455.208393
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1657.2493864731
Atomization energy at 298.15 K (kcal/mol): -1666.8772570601
Atomization enthalpy at 298.15 K (kcal/mol): -1676.3601730681
Atomization free energy at 298.15 K (kcal/mol): -1542.1247028061