Molecule SMILES: N=C1CC2OC2C(=O)O1
Rotational constants A, B, C (GHz): 2.48465, 1.86549, 1.23777
Dipole moment mu (Debye): 3.1233
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 965.7501
Zero-point vibrational energy (Hartree): 0.101685
Internal energy at 0 K (Hartree): -473.848554
Internal energy at 298.15 K (Hartree): -473.84152
Enthalpy at 298.15 K (Hartree): -473.840576
Free energy at 298.15 K (Hartree): -473.88035
Heat capacity at 298.15 K (cal/mol K): 26.549
Atomization energy at 0 K (kcal/mol): -1465.692224079
Atomization energy at 298.15 K (kcal/mol): -1473.721201734
Atomization enthalpy at 298.15 K (kcal/mol): -1481.425129727
Atomization free energy at 298.15 K (kcal/mol): -1368.996852233