Molecule SMILES: CC(C)c1c(ocn1)N
Rotational constants A, B, C (GHz): 2.5913, 1.27263, 1.04768
Dipole moment mu (Debye): 2.5122
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1232.164
Zero-point vibrational energy (Hartree): 0.159347
Internal energy at 0 K (Hartree): -419.247213
Internal energy at 298.15 K (Hartree): -419.237848
Enthalpy at 298.15 K (Hartree): -419.236904
Free energy at 298.15 K (Hartree): -419.281714
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -1839.57400895
Atomization energy at 298.15 K (kcal/mol): -1850.583654355
Atomization enthalpy at 298.15 K (kcal/mol): -1861.252562373
Atomization free energy at 298.15 K (kcal/mol): -1711.3525849441