Molecule SMILES: OC12CC1N(C=O)C2=N
Rotational constants A, B, C (GHz): 3.33367, 1.33886, 1.04522
Dipole moment mu (Debye): 3.7159
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1096.7757
Zero-point vibrational energy (Hartree): 0.111721
Internal energy at 0 K (Hartree): -453.926047
Internal energy at 298.15 K (Hartree): -453.917886
Enthalpy at 298.15 K (Hartree): -453.916942
Free energy at 298.15 K (Hartree): -453.959015
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1502.048840521
Atomization energy at 298.15 K (kcal/mol): -1510.2591682771
Atomization enthalpy at 298.15 K (kcal/mol): -1518.5560922751
Atomization free energy at 298.15 K (kcal/mol): -1399.3513450901