Molecule SMILES: CC1NCC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.9168, 1.39583, 0.97901
Dipole moment mu (Debye): 3.2967
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1164.9951
Zero-point vibrational energy (Hartree): 0.137549
Internal energy at 0 K (Hartree): -455.217645
Internal energy at 298.15 K (Hartree): -455.20945
Enthalpy at 298.15 K (Hartree): -455.208505
Free energy at 298.15 K (Hartree): -455.250653
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1684.6865899891
Atomization energy at 298.15 K (kcal/mol): -1694.652687927
Atomization enthalpy at 298.15 K (kcal/mol): -1704.134976426
Atomization free energy at 298.15 K (kcal/mol): -1568.643233146