Molecule SMILES: CCc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.32334, 1.78508, 1.23946
Dipole moment mu (Debye): 2.5691
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 975.3709
Zero-point vibrational energy (Hartree): 0.131449
Internal energy at 0 K (Hartree): -379.957675
Internal energy at 298.15 K (Hartree): -379.949715
Enthalpy at 298.15 K (Hartree): -379.948771
Free energy at 298.15 K (Hartree): -379.990416
Heat capacity at 298.15 K (cal/mol K): 28.747
Atomization energy at 0 K (kcal/mol): -1562.07697897
Atomization energy at 298.15 K (kcal/mol): -1571.3019887791
Atomization enthalpy at 298.15 K (kcal/mol): -1580.1925362911
Atomization free energy at 298.15 K (kcal/mol): -1455.249219301