Molecule SMILES: O=CN1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 3.47231, 1.1007, 0.93698
Dipole moment mu (Debye): 4.5488
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1211.1092
Zero-point vibrational energy (Hartree): 0.112584
Internal energy at 0 K (Hartree): -416.789221
Internal energy at 298.15 K (Hartree): -416.781367
Enthalpy at 298.15 K (Hartree): -416.780423
Free energy at 298.15 K (Hartree): -416.822245
Heat capacity at 298.15 K (cal/mol K): 28.424
Atomization energy at 0 K (kcal/mol): -1552.86514685
Atomization energy at 298.15 K (kcal/mol): -1561.2687473781
Atomization enthalpy at 298.15 K (kcal/mol): -1569.565671376
Atomization free energy at 298.15 K (kcal/mol): -1450.458815595