Molecule SMILES: N=C1OC(=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.6364, 1.92134, 1.32665
Dipole moment mu (Debye): 2.7921
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 922.1419
Zero-point vibrational energy (Hartree): 0.10253
Internal energy at 0 K (Hartree): -473.839277
Internal energy at 298.15 K (Hartree): -473.832614
Enthalpy at 298.15 K (Hartree): -473.83167
Free energy at 298.15 K (Hartree): -473.870505
Heat capacity at 298.15 K (cal/mol K): 25.695
Atomization energy at 0 K (kcal/mol): -1459.870823086
Atomization energy at 298.15 K (kcal/mol): -1468.13260658
Atomization enthalpy at 298.15 K (kcal/mol): -1475.836534573
Atomization free energy at 298.15 K (kcal/mol): -1362.819026128