Molecule SMILES: OC12CC1N=CNC2=O
Rotational constants A, B, C (GHz): 2.50266, 2.02591, 1.28435
Dipole moment mu (Debye): 2.3868
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 939.4912
Zero-point vibrational energy (Hartree): 0.114219
Internal energy at 0 K (Hartree): -453.978833
Internal energy at 298.15 K (Hartree): -453.971571
Enthalpy at 298.15 K (Hartree): -453.970627
Free energy at 298.15 K (Hartree): -454.010322
Heat capacity at 298.15 K (cal/mol K): 28.538
Atomization energy at 0 K (kcal/mol): -1535.1725305951
Atomization energy at 298.15 K (kcal/mol): -1543.946988942
Atomization enthalpy at 298.15 K (kcal/mol): -1552.24391294
Atomization free energy at 298.15 K (kcal/mol): -1431.546949353