Molecule SMILES: CC1C2N3CC2(C=O)C13
Rotational constants A, B, C (GHz): 3.76399, 1.23303, 1.05048
Dipole moment mu (Debye): 2.2813
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1162.3013
Zero-point vibrational energy (Hartree): 0.146705
Internal energy at 0 K (Hartree): -401.856417
Internal energy at 298.15 K (Hartree): -401.848436
Enthalpy at 298.15 K (Hartree): -401.847491
Free energy at 298.15 K (Hartree): -401.889055
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1743.2927930441
Atomization energy at 298.15 K (kcal/mol): -1754.2829856701
Atomization enthalpy at 298.15 K (kcal/mol): -1764.358270174
Atomization free energy at 298.15 K (kcal/mol): -1620.895907576