Molecule SMILES: Cc1[nH]c(c(n1)NC)O
Rotational constants A, B, C (GHz): 2.52191, 1.31831, 0.91277
Dipole moment mu (Debye): 1.5176
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1294.1582
Zero-point vibrational energy (Hartree): 0.148174
Internal energy at 0 K (Hartree): -435.301214
Internal energy at 298.15 K (Hartree): -435.291813
Enthalpy at 298.15 K (Hartree): -435.290868
Free energy at 298.15 K (Hartree): -435.335607
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -1724.855951115
Atomization energy at 298.15 K (kcal/mol): -1734.953825943
Atomization enthalpy at 298.15 K (kcal/mol): -1745.029110447
Atomization free energy at 298.15 K (kcal/mol): -1602.944130104