Molecule SMILES: O=CC1C2CCC12C#N
Rotational constants A, B, C (GHz): 2.92125, 1.32237, 1.12806
Dipole moment mu (Debye): 2.9609
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1095.1825
Zero-point vibrational energy (Hartree): 0.124275
Internal energy at 0 K (Hartree): -400.743392
Internal energy at 298.15 K (Hartree): -400.735318
Enthalpy at 298.15 K (Hartree): -400.734374
Free energy at 298.15 K (Hartree): -400.776364
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1672.711208233
Atomization energy at 298.15 K (kcal/mol): -1681.865937034
Atomization enthalpy at 298.15 K (kcal/mol): -1690.755857037
Atomization free energy at 298.15 K (kcal/mol): -1563.894872543