Molecule SMILES: OCC1NC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.82291, 1.35084, 1.01988
Dipole moment mu (Debye): 4.743
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1149.599
Zero-point vibrational energy (Hartree): 0.137742
Internal energy at 0 K (Hartree): -455.149639
Internal energy at 298.15 K (Hartree): -455.141543
Enthalpy at 298.15 K (Hartree): -455.140599
Free energy at 298.15 K (Hartree): -455.182521
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1642.012212935
Atomization energy at 298.15 K (kcal/mol): -1652.0404342641
Atomization enthalpy at 298.15 K (kcal/mol): -1661.523350272
Atomization free energy at 298.15 K (kcal/mol): -1525.889789958