Molecule SMILES: N=C1OC2CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.72909, 1.85261, 1.47413
Dipole moment mu (Debye): 4.274
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 887.4017
Zero-point vibrational energy (Hartree): 0.103705
Internal energy at 0 K (Hartree): -473.876033
Internal energy at 298.15 K (Hartree): -473.869777
Enthalpy at 298.15 K (Hartree): -473.868832
Free energy at 298.15 K (Hartree): -473.906801
Heat capacity at 298.15 K (cal/mol K): 24.823
Atomization energy at 0 K (kcal/mol): -1482.9355438901
Atomization energy at 298.15 K (kcal/mol): -1491.4527235471
Atomization enthalpy at 298.15 K (kcal/mol): -1499.156024031
Atomization free energy at 298.15 K (kcal/mol): -1385.595092792