Molecule SMILES: CC1(O)C2NC1(C)C2O
Rotational constants A, B, C (GHz): 2.04589, 1.72014, 1.4701
Dipole moment mu (Debye): 1.7476
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1045.8667
Zero-point vibrational energy (Hartree): 0.169612
Internal energy at 0 K (Hartree): -440.223953
Internal energy at 298.15 K (Hartree): -440.214952
Enthalpy at 298.15 K (Hartree): -440.214008
Free energy at 298.15 K (Hartree): -440.256671
Heat capacity at 298.15 K (cal/mol K): 35.724
Atomization energy at 0 K (kcal/mol): -1836.906468191
Atomization energy at 298.15 K (kcal/mol): -1849.0330796161
Atomization enthalpy at 298.15 K (kcal/mol): -1860.294983639
Atomization free energy at 298.15 K (kcal/mol): -1700.932797999