Molecule SMILES: CC(O)C1C2NC2C1C
Rotational constants A, B, C (GHz): 2.40126, 1.42844, 1.05199
Dipole moment mu (Debye): 1.4458
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1226.4199
Zero-point vibrational energy (Hartree): 0.193475
Internal energy at 0 K (Hartree): -404.303907
Internal energy at 298.15 K (Hartree): -404.29434
Enthalpy at 298.15 K (Hartree): -404.293396
Free energy at 298.15 K (Hartree): -404.337996
Heat capacity at 298.15 K (cal/mol K): 36.615
Atomization energy at 0 K (kcal/mol): -2023.411555626
Atomization energy at 298.15 K (kcal/mol): -2036.960729954
Atomization enthalpy at 298.15 K (kcal/mol): -2049.408625987
Atomization free energy at 298.15 K (kcal/mol): -1875.183262173