Molecule SMILES: CC12CC3NC1C2C3=O
Rotational constants A, B, C (GHz): 2.92154, 1.62724, 1.45992
Dipole moment mu (Debye): 2.562
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 972.4954
Zero-point vibrational energy (Hartree): 0.150189
Internal energy at 0 K (Hartree): -401.963858
Internal energy at 298.15 K (Hartree): -401.956725
Enthalpy at 298.15 K (Hartree): -401.955781
Free energy at 298.15 K (Hartree): -401.995123
Heat capacity at 298.15 K (cal/mol K): 28.986
Atomization energy at 0 K (kcal/mol): -1810.7129875131
Atomization energy at 298.15 K (kcal/mol): -1822.2353077711
Atomization enthalpy at 298.15 K (kcal/mol): -1832.311219784
Atomization free energy at 298.15 K (kcal/mol): -1687.454532188