Molecule SMILES: CC12CCC1CNC2=O
Rotational constants A, B, C (GHz): 2.10987, 1.87525, 1.42407
Dipole moment mu (Debye): 3.5836
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1029.3289
Zero-point vibrational energy (Hartree): 0.172877
Internal energy at 0 K (Hartree): -403.195052
Internal energy at 298.15 K (Hartree): -403.186759
Enthalpy at 298.15 K (Hartree): -403.185815
Free energy at 298.15 K (Hartree): -403.227763
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1955.446683345
Atomization energy at 298.15 K (kcal/mol): -1968.0181986511
Atomization enthalpy at 298.15 K (kcal/mol): -1979.280102674
Atomization free energy at 298.15 K (kcal/mol): -1819.7246442621