Molecule SMILES: NC(=O)NC1C2CCC12
Rotational constants A, B, C (GHz): 3.48834, 1.08249, 1.04527
Dipole moment mu (Debye): 3.5459
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1233.4517
Zero-point vibrational energy (Hartree): 0.160402
Internal energy at 0 K (Hartree): -419.214123
Internal energy at 298.15 K (Hartree): -419.205254
Enthalpy at 298.15 K (Hartree): -419.204309
Free energy at 298.15 K (Hartree): -419.248708
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1818.80973614
Atomization energy at 298.15 K (kcal/mol): -1830.130626009
Atomization enthalpy at 298.15 K (kcal/mol): -1840.798906518
Atomization free energy at 298.15 K (kcal/mol): -1690.64102289