Molecule SMILES: CC1CC11NCC1=O
Rotational constants A, B, C (GHz): 3.46761, 1.67459, 1.39327
Dipole moment mu (Debye): 2.4559
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 947.446
Zero-point vibrational energy (Hartree): 0.141377
Internal energy at 0 K (Hartree): -363.845041
Internal energy at 298.15 K (Hartree): -363.837072
Enthalpy at 298.15 K (Hartree): -363.836128
Free energy at 298.15 K (Hartree): -363.87747
Heat capacity at 298.15 K (cal/mol K): 29.369
Atomization energy at 0 K (kcal/mol): -1640.002301608
Atomization energy at 298.15 K (kcal/mol): -1650.110844089
Atomization enthalpy at 298.15 K (kcal/mol): -1659.594387606
Atomization free energy at 298.15 K (kcal/mol): -1526.6013851641