Molecule SMILES: CC1NC11CCCC1=O
Rotational constants A, B, C (GHz): 2.47445, 1.49201, 1.10489
Dipole moment mu (Debye): 2.4456
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1168.1592
Zero-point vibrational energy (Hartree): 0.17185
Internal energy at 0 K (Hartree): -403.171474
Internal energy at 298.15 K (Hartree): -403.162903
Enthalpy at 298.15 K (Hartree): -403.161958
Free energy at 298.15 K (Hartree): -403.204634
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1940.651276143
Atomization energy at 298.15 K (kcal/mol): -1953.048343947
Atomization enthalpy at 298.15 K (kcal/mol): -1964.309620461
Atomization free energy at 298.15 K (kcal/mol): -1805.210988601