Molecule SMILES: CC1=CCC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.95325, 1.39301, 0.95764
Dipole moment mu (Debye): 3.9365
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1476
Electronic spatial extent r2 (Bohr^2): 1193.9935
Zero-point vibrational energy (Hartree): 0.136705
Internal energy at 0 K (Hartree): -418.057913
Internal energy at 298.15 K (Hartree): -418.049469
Enthalpy at 298.15 K (Hartree): -418.048524
Free energy at 298.15 K (Hartree): -418.091467
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1721.1291751641
Atomization energy at 298.15 K (kcal/mol): -1730.9396508701
Atomization enthalpy at 298.15 K (kcal/mol): -1740.421939369
Atomization free energy at 298.15 K (kcal/mol): -1605.6844619071