Molecule SMILES: O=CCC1CC2NC12
Rotational constants A, B, C (GHz): 5.88393, 1.12355, 1.05378
Dipole moment mu (Debye): 3.9821
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1111.6774
Zero-point vibrational energy (Hartree): 0.142095
Internal energy at 0 K (Hartree): -363.821313
Internal energy at 298.15 K (Hartree): -363.813758
Enthalpy at 298.15 K (Hartree): -363.812814
Free energy at 298.15 K (Hartree): -363.854043
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1625.112768056
Atomization energy at 298.15 K (kcal/mol): -1635.481099263
Atomization enthalpy at 298.15 K (kcal/mol): -1644.96464278
Atomization free energy at 298.15 K (kcal/mol): -1511.900731821