Molecule SMILES: C1COCC(=O)C(=N1)N
Rotational constants A, B, C (GHz): 2.46848, 1.63331, 1.02508
Dipole moment mu (Debye): 0.868
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1124.093
Zero-point vibrational energy (Hartree): 0.137079
Internal energy at 0 K (Hartree): -455.156682
Internal energy at 298.15 K (Hartree): -455.148445
Enthalpy at 298.15 K (Hartree): -455.147501
Free energy at 298.15 K (Hartree): -455.189944
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1646.431758822
Atomization energy at 298.15 K (kcal/mol): -1656.371501382
Atomization enthalpy at 298.15 K (kcal/mol): -1665.85441739
Atomization free energy at 298.15 K (kcal/mol): -1530.547789265