Molecule SMILES: C1CC1(C=O)NC(=O)N
Rotational constants A, B, C (GHz): 3.11068, 1.05764, 0.97738
Dipole moment mu (Debye): 4.9781
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1256.5634
Zero-point vibrational energy (Hartree): 0.134395
Internal energy at 0 K (Hartree): -455.180505
Internal energy at 298.15 K (Hartree): -455.170986
Enthalpy at 298.15 K (Hartree): -455.170042
Free energy at 298.15 K (Hartree): -455.215961
Heat capacity at 298.15 K (cal/mol K): 34.174
Atomization energy at 0 K (kcal/mol): -1661.380905729
Atomization energy at 298.15 K (kcal/mol): -1670.516181751
Atomization enthalpy at 298.15 K (kcal/mol): -1679.999097759
Atomization free energy at 298.15 K (kcal/mol): -1546.873690918