Molecule SMILES: CN1C2CC1C2(O)C#N
Rotational constants A, B, C (GHz): 3.2595, 1.44633, 1.13945
Dipole moment mu (Debye): 2.4879
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1068.6183
Zero-point vibrational energy (Hartree): 0.134522
Internal energy at 0 K (Hartree): -417.925757
Internal energy at 298.15 K (Hartree): -417.917262
Enthalpy at 298.15 K (Hartree): -417.916318
Free energy at 298.15 K (Hartree): -417.95861
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1638.20009576
Atomization energy at 298.15 K (kcal/mol): -1647.9785685071
Atomization enthalpy at 298.15 K (kcal/mol): -1657.461484515
Atomization free energy at 298.15 K (kcal/mol): -1522.3154986941