Molecule SMILES: CC12OC1C1NC21CO
Rotational constants A, B, C (GHz): 2.97279, 1.40134, 1.09637
Dipole moment mu (Debye): 2.6681
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1121.5561
Zero-point vibrational energy (Hartree): 0.145501
Internal energy at 0 K (Hartree): -438.978073
Internal energy at 298.15 K (Hartree): -438.969304
Enthalpy at 298.15 K (Hartree): -438.96836
Free energy at 298.15 K (Hartree): -439.011453
Heat capacity at 298.15 K (cal/mol K): 33.028
Atomization energy at 0 K (kcal/mol): -1682.957175185
Atomization energy at 298.15 K (kcal/mol): -1693.4522632101
Atomization enthalpy at 298.15 K (kcal/mol): -1703.528175223
Atomization free energy at 298.15 K (kcal/mol): -1560.769877723