Molecule SMILES: CC1NC11CCNC1=O
Rotational constants A, B, C (GHz): 2.55688, 1.49499, 1.11045
Dipole moment mu (Debye): 3.4989
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1143.2052
Zero-point vibrational energy (Hartree): 0.161413
Internal energy at 0 K (Hartree): -419.240612
Internal energy at 298.15 K (Hartree): -419.232126
Enthalpy at 298.15 K (Hartree): -419.231182
Free energy at 298.15 K (Hartree): -419.273727
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1835.431822041
Atomization energy at 298.15 K (kcal/mol): -1846.993047857
Atomization enthalpy at 298.15 K (kcal/mol): -1857.661955875
Atomization free energy at 298.15 K (kcal/mol): -1706.3406705611