Molecule SMILES: C1CC12CN=C(C2=O)N
Rotational constants A, B, C (GHz): 3.04287, 1.50421, 1.10047
Dipole moment mu (Debye): 0.773
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1090.5606
Zero-point vibrational energy (Hartree): 0.137279
Internal energy at 0 K (Hartree): -418.041141
Internal energy at 298.15 K (Hartree): -418.033026
Enthalpy at 298.15 K (Hartree): -418.032081
Free energy at 298.15 K (Hartree): -418.073677
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1710.604594216
Atomization energy at 298.15 K (kcal/mol): -1720.621520383
Atomization enthalpy at 298.15 K (kcal/mol): -1730.103808882
Atomization free energy at 298.15 K (kcal/mol): -1594.521076797