Molecule SMILES: CC1NC(=O)C1C1CN1
Rotational constants A, B, C (GHz): 2.21458, 1.65483, 1.12274
Dipole moment mu (Debye): 3.5076
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1126.2909
Zero-point vibrational energy (Hartree): 0.160046
Internal energy at 0 K (Hartree): -419.203566
Internal energy at 298.15 K (Hartree): -419.19476
Enthalpy at 298.15 K (Hartree): -419.193816
Free energy at 298.15 K (Hartree): -419.237405
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1812.1851236271
Atomization energy at 298.15 K (kcal/mol): -1823.545546563
Atomization enthalpy at 298.15 K (kcal/mol): -1834.214454581
Atomization free energy at 298.15 K (kcal/mol): -1683.548288663