Molecule SMILES: CCC1CC11CNC1=O
Rotational constants A, B, C (GHz): 3.3948, 0.97533, 0.87573
Dipole moment mu (Debye): 3.6504
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1404.9062
Zero-point vibrational energy (Hartree): 0.170435
Internal energy at 0 K (Hartree): -403.163338
Internal energy at 298.15 K (Hartree): -403.153875
Enthalpy at 298.15 K (Hartree): -403.152931
Free energy at 298.15 K (Hartree): -403.198303
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -1935.5458629191
Atomization energy at 298.15 K (kcal/mol): -1947.3831926951
Atomization enthalpy at 298.15 K (kcal/mol): -1958.645096718
Atomization free energy at 298.15 K (kcal/mol): -1801.2382291221