Molecule SMILES: CC12NC1C1CC(=O)C21
Rotational constants A, B, C (GHz): 2.89234, 1.55455, 1.27755
Dipole moment mu (Debye): 4.1466
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1038.2908
Zero-point vibrational energy (Hartree): 0.147256
Internal energy at 0 K (Hartree): -401.903073
Internal energy at 298.15 K (Hartree): -401.895322
Enthalpy at 298.15 K (Hartree): -401.894378
Free energy at 298.15 K (Hartree): -401.935128
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1772.569852948
Atomization energy at 298.15 K (kcal/mol): -1783.7043726441
Atomization enthalpy at 298.15 K (kcal/mol): -1793.780284657
Atomization free energy at 298.15 K (kcal/mol): -1649.8071297331