Molecule SMILES: CC1NC1C(O)C1CN1
Rotational constants A, B, C (GHz): 3.60599, 0.94215, 0.84421
Dipole moment mu (Debye): 3.0481
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1438.8623
Zero-point vibrational energy (Hartree): 0.182556
Internal energy at 0 K (Hartree): -420.348221
Internal energy at 298.15 K (Hartree): -420.33848
Enthalpy at 298.15 K (Hartree): -420.337536
Free energy at 298.15 K (Hartree): -420.383307
Heat capacity at 298.15 K (cal/mol K): 35.791
Atomization energy at 0 K (kcal/mol): -1902.6148181081
Atomization energy at 298.15 K (kcal/mol): -1915.165625617
Atomization enthalpy at 298.15 K (kcal/mol): -1927.020525645
Atomization free energy at 298.15 K (kcal/mol): -1761.389525095