Molecule SMILES: CN1C2C(O)C1C2CO
Rotational constants A, B, C (GHz): 2.84454, 1.15556, 0.91626
Dipole moment mu (Debye): 3.3578
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1300.6553
Zero-point vibrational energy (Hartree): 0.169914
Internal energy at 0 K (Hartree): -440.184128
Internal energy at 298.15 K (Hartree): -440.175082
Enthalpy at 298.15 K (Hartree): -440.174138
Free energy at 298.15 K (Hartree): -440.218925
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -1811.915922266
Atomization energy at 298.15 K (kcal/mol): -1824.014295786
Atomization enthalpy at 298.15 K (kcal/mol): -1835.276199809
Atomization free energy at 298.15 K (kcal/mol): -1677.246843285