Molecule SMILES: CC1(C(=O)NC(=O)N1)C
Rotational constants A, B, C (GHz): 2.55991, 1.48362, 1.17941
Dipole moment mu (Debye): 2.5993
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1083.9798
Zero-point vibrational energy (Hartree): 0.135826
Internal energy at 0 K (Hartree): -455.248324
Internal energy at 298.15 K (Hartree): -455.23941
Enthalpy at 298.15 K (Hartree): -455.238466
Free energy at 298.15 K (Hartree): -455.282019
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -1703.9379386001
Atomization energy at 298.15 K (kcal/mol): -1713.4528575671
Atomization enthalpy at 298.15 K (kcal/mol): -1722.935773575
Atomization free energy at 298.15 K (kcal/mol): -1588.32568044