Molecule SMILES: CCN1C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.69844, 1.60741, 1.22958
Dipole moment mu (Debye): 2.7541
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1058.029
Zero-point vibrational energy (Hartree): 0.14725
Internal energy at 0 K (Hartree): -401.895173
Internal energy at 298.15 K (Hartree): -401.88735
Enthalpy at 298.15 K (Hartree): -401.886405
Free energy at 298.15 K (Hartree): -401.927775
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1767.612531848
Atomization energy at 298.15 K (kcal/mol): -1778.7018708961
Atomization enthalpy at 298.15 K (kcal/mol): -1788.7771554
Atomization free energy at 298.15 K (kcal/mol): -1645.193056056