Molecule SMILES: CCC12OC1C1NC21
Rotational constants A, B, C (GHz): 4.1222, 1.69922, 1.48569
Dipole moment mu (Debye): 3.327
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 904.4341
Zero-point vibrational energy (Hartree): 0.141171
Internal energy at 0 K (Hartree): -363.761456
Internal energy at 298.15 K (Hartree): -363.754147
Enthalpy at 298.15 K (Hartree): -363.753202
Free energy at 298.15 K (Hartree): -363.793039
Heat capacity at 298.15 K (cal/mol K): 28.262
Atomization energy at 0 K (kcal/mol): -1587.5519618431
Atomization energy at 298.15 K (kcal/mol): -1598.074660264
Atomization enthalpy at 298.15 K (kcal/mol): -1607.557576272
Atomization free energy at 298.15 K (kcal/mol): -1473.620172785