Molecule SMILES: Cc1[nH]c(c(n1)O)NC
Rotational constants A, B, C (GHz): 2.8688, 1.22615, 0.91168
Dipole moment mu (Debye): 1.9188
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1300.7667
Zero-point vibrational energy (Hartree): 0.147965
Internal energy at 0 K (Hartree): -435.30362
Internal energy at 298.15 K (Hartree): -435.293996
Enthalpy at 298.15 K (Hartree): -435.293052
Free energy at 298.15 K (Hartree): -435.339072
Heat capacity at 298.15 K (cal/mol K): 34.256
Atomization energy at 0 K (kcal/mol): -1726.365737769
Atomization energy at 298.15 K (kcal/mol): -1736.32367809
Atomization enthalpy at 298.15 K (kcal/mol): -1746.399590103
Atomization free energy at 298.15 K (kcal/mol): -1605.118448789