Molecule SMILES: N=C1CN=C(CC=O)N1
Rotational constants A, B, C (GHz): 5.92739, 0.81596, 0.73159
Dipole moment mu (Debye): 3.4988
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1466.1083
Zero-point vibrational energy (Hartree): 0.123863
Internal energy at 0 K (Hartree): -434.101174
Internal energy at 298.15 K (Hartree): -434.092482
Enthalpy at 298.15 K (Hartree): -434.091538
Free energy at 298.15 K (Hartree): -434.136208
Heat capacity at 298.15 K (cal/mol K): 30.551
Atomization energy at 0 K (kcal/mol): -1599.671670669
Atomization energy at 298.15 K (kcal/mol): -1608.4373438901
Atomization enthalpy at 298.15 K (kcal/mol): -1617.327263893
Atomization free energy at 298.15 K (kcal/mol): -1491.533044699