Molecule SMILES: OC1CCN(C=O)C1=N
Rotational constants A, B, C (GHz): 2.95154, 1.37714, 0.9738
Dipole moment mu (Debye): 4.0833
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1161.3706
Zero-point vibrational energy (Hartree): 0.137447
Internal energy at 0 K (Hartree): -455.188909
Internal energy at 298.15 K (Hartree): -455.180712
Enthalpy at 298.15 K (Hartree): -455.179768
Free energy at 298.15 K (Hartree): -455.221827
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1666.6544913651
Atomization energy at 298.15 K (kcal/mol): -1676.6193342851
Atomization enthalpy at 298.15 K (kcal/mol): -1686.1022502931
Atomization free energy at 298.15 K (kcal/mol): -1550.554658712