Molecule SMILES: COC(=O)C1=NCCN1
Rotational constants A, B, C (GHz): 4.36906, 1.02485, 0.84626
Dipole moment mu (Debye): 0.9725
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1348.606
Zero-point vibrational energy (Hartree): 0.136905
Internal energy at 0 K (Hartree): -455.184189
Internal energy at 298.15 K (Hartree): -455.175413
Enthalpy at 298.15 K (Hartree): -455.174469
Free energy at 298.15 K (Hartree): -455.218466
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1663.6926488851
Atomization energy at 298.15 K (kcal/mol): -1673.294164094
Atomization enthalpy at 298.15 K (kcal/mol): -1682.777080102
Atomization free energy at 298.15 K (kcal/mol): -1548.445600963