Molecule SMILES: O=CC12CC(C#N)C1N2
Rotational constants A, B, C (GHz): 4.95135, 0.99487, 0.91078
Dipole moment mu (Debye): 1.6257
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1221.1998
Zero-point vibrational energy (Hartree): 0.112613
Internal energy at 0 K (Hartree): -416.788136
Internal energy at 298.15 K (Hartree): -416.780219
Enthalpy at 298.15 K (Hartree): -416.779274
Free energy at 298.15 K (Hartree): -416.821084
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1552.1842995851
Atomization energy at 298.15 K (kcal/mol): -1560.548367046
Atomization enthalpy at 298.15 K (kcal/mol): -1568.844663535
Atomization free energy at 298.15 K (kcal/mol): -1449.730277646