Molecule SMILES: NC(=O)C12CC1OC=N2
Rotational constants A, B, C (GHz): 3.38145, 1.47712, 1.17261
Dipole moment mu (Debye): 2.3605
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1011.2788
Zero-point vibrational energy (Hartree): 0.113816
Internal energy at 0 K (Hartree): -453.97799
Internal energy at 298.15 K (Hartree): -453.970438
Enthalpy at 298.15 K (Hartree): -453.969494
Free energy at 298.15 K (Hartree): -454.010156
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1534.643540508
Atomization energy at 298.15 K (kcal/mol): -1543.236021245
Atomization enthalpy at 298.15 K (kcal/mol): -1551.532945243
Atomization free energy at 298.15 K (kcal/mol): -1431.442782859