Molecule SMILES: CNC(=O)N1C2CCC12
Rotational constants A, B, C (GHz): 4.5819, 0.96409, 0.85872
Dipole moment mu (Debye): 2.8567
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1390.6742
Zero-point vibrational energy (Hartree): 0.159214
Internal energy at 0 K (Hartree): -419.19706
Internal energy at 298.15 K (Hartree): -419.187923
Enthalpy at 298.15 K (Hartree): -419.186979
Free energy at 298.15 K (Hartree): -419.23268
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -1808.102550073
Atomization energy at 298.15 K (kcal/mol): -1819.25526753
Atomization enthalpy at 298.15 K (kcal/mol): -1829.924175548
Atomization free energy at 298.15 K (kcal/mol): -1680.583308638