Molecule SMILES: CCC1CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.66923, 1.32304, 1.03645
Dipole moment mu (Debye): 3.5653
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1219.4519
Zero-point vibrational energy (Hartree): 0.171714
Internal energy at 0 K (Hartree): -403.162328
Internal energy at 298.15 K (Hartree): -403.153763
Enthalpy at 298.15 K (Hartree): -403.152819
Free energy at 298.15 K (Hartree): -403.195849
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1934.912078829
Atomization energy at 298.15 K (kcal/mol): -1947.3129116871
Atomization enthalpy at 298.15 K (kcal/mol): -1958.57481571
Atomization free energy at 298.15 K (kcal/mol): -1799.6983220361