Molecule SMILES: CC12CN1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.7128, 1.73619, 1.22629
Dipole moment mu (Debye): 2.9051
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 994.7422
Zero-point vibrational energy (Hartree): 0.112857
Internal energy at 0 K (Hartree): -453.977714
Internal energy at 298.15 K (Hartree): -453.970113
Enthalpy at 298.15 K (Hartree): -453.969169
Free energy at 298.15 K (Hartree): -454.009791
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1534.470348024
Atomization energy at 298.15 K (kcal/mol): -1543.0320808201
Atomization enthalpy at 298.15 K (kcal/mol): -1551.3290048181
Atomization free energy at 298.15 K (kcal/mol): -1431.213742074