Molecule SMILES: CC(=O)NC1=NCCN1
Rotational constants A, B, C (GHz): 4.51397, 0.98898, 0.82761
Dipole moment mu (Debye): 1.2729
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1384.6264
Zero-point vibrational energy (Hartree): 0.149265
Internal energy at 0 K (Hartree): -435.327533
Internal energy at 298.15 K (Hartree): -435.318637
Enthalpy at 298.15 K (Hartree): -435.317692
Free energy at 298.15 K (Hartree): -435.362477
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1741.371360486
Atomization energy at 298.15 K (kcal/mol): -1751.7861273591
Atomization enthalpy at 298.15 K (kcal/mol): -1761.861411863
Atomization free energy at 298.15 K (kcal/mol): -1619.8052969341