Molecule SMILES: N=C1NC(=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.65582, 1.84552, 1.29411
Dipole moment mu (Debye): 1.7258
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 950.3951
Zero-point vibrational energy (Hartree): 0.115486
Internal energy at 0 K (Hartree): -453.967696
Internal energy at 298.15 K (Hartree): -453.960937
Enthalpy at 298.15 K (Hartree): -453.959993
Free energy at 298.15 K (Hartree): -453.998896
Heat capacity at 298.15 K (cal/mol K): 26.646
Atomization energy at 0 K (kcal/mol): -1528.183962862
Atomization energy at 298.15 K (kcal/mol): -1537.274058236
Atomization enthalpy at 298.15 K (kcal/mol): -1545.570982234
Atomization free energy at 298.15 K (kcal/mol): -1424.377031519