Molecule SMILES: NC(=O)C1(CO1)C1CN1
Rotational constants A, B, C (GHz): 2.72461, 1.37337, 1.11854
Dipole moment mu (Debye): 3.7175
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1117.8389
Zero-point vibrational energy (Hartree): 0.135952
Internal energy at 0 K (Hartree): -455.124736
Internal energy at 298.15 K (Hartree): -455.116069
Enthalpy at 298.15 K (Hartree): -455.115124
Free energy at 298.15 K (Hartree): -455.158387
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1626.385356308
Atomization energy at 298.15 K (kcal/mol): -1636.055269998
Atomization enthalpy at 298.15 K (kcal/mol): -1645.537558497
Atomization free energy at 298.15 K (kcal/mol): -1510.745487752