Molecule SMILES: O=CC1CC(=O)NC=N1
Rotational constants A, B, C (GHz): 3.0766, 1.26731, 0.92905
Dipole moment mu (Debye): 3.2868
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1172.1214
Zero-point vibrational energy (Hartree): 0.113254
Internal energy at 0 K (Hartree): -454.002271
Internal energy at 298.15 K (Hartree): -453.994428
Enthalpy at 298.15 K (Hartree): -453.993484
Free energy at 298.15 K (Hartree): -454.03547
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1549.8800865371
Atomization energy at 298.15 K (kcal/mol): -1558.2899621551
Atomization enthalpy at 298.15 K (kcal/mol): -1566.5868861531
Atomization free energy at 298.15 K (kcal/mol): -1447.327545685