Molecule SMILES: CC12OC1C1NC21
Rotational constants A, B, C (GHz): 5.53508, 2.68277, 2.34024
Dipole moment mu (Debye): 3.3066
Isotropic polarizability alpha (Bohr^3): 56.68
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 613.7265
Zero-point vibrational energy (Hartree): 0.112613
Internal energy at 0 K (Hartree): -324.473847
Internal energy at 298.15 K (Hartree): -324.467877
Enthalpy at 298.15 K (Hartree): -324.466933
Free energy at 298.15 K (Hartree): -324.503185
Heat capacity at 298.15 K (cal/mol K): 23.424
Atomization energy at 0 K (kcal/mol): -1311.265396724
Atomization energy at 298.15 K (kcal/mol): -1319.962043955
Atomization enthalpy at 298.15 K (kcal/mol): -1327.667226966
Atomization free energy at 298.15 K (kcal/mol): -1218.422930138