Molecule SMILES: O=C1NC2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.86144, 1.5734, 1.19771
Dipole moment mu (Debye): 3.6088
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1054.0194
Zero-point vibrational energy (Hartree): 0.148756
Internal energy at 0 K (Hartree): -401.940282
Internal energy at 298.15 K (Hartree): -401.932718
Enthalpy at 298.15 K (Hartree): -401.931774
Free energy at 298.15 K (Hartree): -401.972418
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1795.918835329
Atomization energy at 298.15 K (kcal/mol): -1807.170699208
Atomization enthalpy at 298.15 K (kcal/mol): -1817.246611221
Atomization free energy at 298.15 K (kcal/mol): -1673.206940343