Molecule SMILES: CC1NC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.41087, 1.7991, 1.18751
Dipole moment mu (Debye): 4.4875
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1069.7036
Zero-point vibrational energy (Hartree): 0.161789
Internal energy at 0 K (Hartree): -419.240477
Internal energy at 298.15 K (Hartree): -419.232432
Enthalpy at 298.15 K (Hartree): -419.231487
Free energy at 298.15 K (Hartree): -419.273164
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1835.347108326
Atomization energy at 298.15 K (kcal/mol): -1847.185065611
Atomization enthalpy at 298.15 K (kcal/mol): -1857.85334612
Atomization free energy at 298.15 K (kcal/mol): -1705.987382994