Molecule SMILES: C1CC1C(=O)NC(=O)N
Rotational constants A, B, C (GHz): 4.57756, 0.84561, 0.76096
Dipole moment mu (Debye): 5.9396
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1485.1076
Zero-point vibrational energy (Hartree): 0.135953
Internal energy at 0 K (Hartree): -455.200206
Internal energy at 298.15 K (Hartree): -455.191039
Enthalpy at 298.15 K (Hartree): -455.190095
Free energy at 298.15 K (Hartree): -455.235415
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1673.743460538
Atomization energy at 298.15 K (kcal/mol): -1683.099619728
Atomization enthalpy at 298.15 K (kcal/mol): -1692.582535736
Atomization free energy at 298.15 K (kcal/mol): -1559.081251004