Molecule SMILES: OC(C=O)C1=NCCN1
Rotational constants A, B, C (GHz): 3.56062, 1.09259, 0.91912
Dipole moment mu (Debye): 1.8024
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1261.9528
Zero-point vibrational energy (Hartree): 0.136579
Internal energy at 0 K (Hartree): -455.162955
Internal energy at 298.15 K (Hartree): -455.154492
Enthalpy at 298.15 K (Hartree): -455.153548
Free energy at 298.15 K (Hartree): -455.196921
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1650.3681227791
Atomization energy at 298.15 K (kcal/mol): -1660.166048305
Atomization enthalpy at 298.15 K (kcal/mol): -1669.648964313
Atomization free energy at 298.15 K (kcal/mol): -1534.925919558