Molecule SMILES: NC12C(O)CC1OC2=N
Rotational constants A, B, C (GHz): 2.07332, 1.6932, 1.58118
Dipole moment mu (Debye): 1.3622
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 979.9618
Zero-point vibrational energy (Hartree): 0.136114
Internal energy at 0 K (Hartree): -455.116884
Internal energy at 298.15 K (Hartree): -455.108394
Enthalpy at 298.15 K (Hartree): -455.10745
Free energy at 298.15 K (Hartree): -455.149997
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1621.4581556401
Atomization energy at 298.15 K (kcal/mol): -1631.239138423
Atomization enthalpy at 298.15 K (kcal/mol): -1640.722054431
Atomization free energy at 298.15 K (kcal/mol): -1505.480687242