Molecule SMILES: CN1C2C(O)C1(C)C2O
Rotational constants A, B, C (GHz): 2.24489, 1.45747, 1.42183
Dipole moment mu (Debye): 2.3702
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1082.1351
Zero-point vibrational energy (Hartree): 0.16885
Internal energy at 0 K (Hartree): -440.205005
Internal energy at 298.15 K (Hartree): -440.195638
Enthalpy at 298.15 K (Hartree): -440.194694
Free energy at 298.15 K (Hartree): -440.238405
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -1825.0164276591
Atomization energy at 298.15 K (kcal/mol): -1836.91337079
Atomization enthalpy at 298.15 K (kcal/mol): -1848.175274813
Atomization free energy at 298.15 K (kcal/mol): -1689.470718605