Molecule SMILES: CNC1(C=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.50942, 1.63316, 1.17654
Dipole moment mu (Debye): 1.952
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1070.2009
Zero-point vibrational energy (Hartree): 0.146456
Internal energy at 0 K (Hartree): -439.002129
Internal energy at 298.15 K (Hartree): -438.993689
Enthalpy at 298.15 K (Hartree): -438.992745
Free energy at 298.15 K (Hartree): -439.03529
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1698.0525316891
Atomization energy at 298.15 K (kcal/mol): -1708.754070175
Atomization enthalpy at 298.15 K (kcal/mol): -1718.829982188
Atomization free energy at 298.15 K (kcal/mol): -1575.727809756