Molecule SMILES: OC12CC3NC1C23O
Rotational constants A, B, C (GHz): 2.82516, 2.4684, 1.88661
Dipole moment mu (Debye): 1.7923
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 757.5321
Zero-point vibrational energy (Hartree): 0.119195
Internal energy at 0 K (Hartree): -399.703559
Internal energy at 298.15 K (Hartree): -399.696793
Enthalpy at 298.15 K (Hartree): -399.695849
Free energy at 298.15 K (Hartree): -399.733952
Heat capacity at 298.15 K (cal/mol K): 27.113
Atomization energy at 0 K (kcal/mol): -1414.887840421
Atomization energy at 298.15 K (kcal/mol): -1423.9735432321
Atomization enthalpy at 298.15 K (kcal/mol): -1432.271094739
Atomization free energy at 298.15 K (kcal/mol): -1313.324253753