Molecule SMILES: CN1C2CC(C2)NC1=O
Rotational constants A, B, C (GHz): 2.70479, 1.76829, 1.29174
Dipole moment mu (Debye): 4.0016
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1018.7073
Zero-point vibrational energy (Hartree): 0.161897
Internal energy at 0 K (Hartree): -419.237499
Internal energy at 298.15 K (Hartree): -419.229527
Enthalpy at 298.15 K (Hartree): -419.228582
Free energy at 298.15 K (Hartree): -419.270174
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1833.4783865241
Atomization energy at 298.15 K (kcal/mol): -1845.3621519661
Atomization enthalpy at 298.15 K (kcal/mol): -1856.030432475
Atomization free energy at 298.15 K (kcal/mol): -1704.111131084