Molecule SMILES: O=CC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.239, 1.69369, 1.1776
Dipole moment mu (Debye): 5.1936
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1037.2663
Zero-point vibrational energy (Hartree): 0.112854
Internal energy at 0 K (Hartree): -416.74622
Internal energy at 298.15 K (Hartree): -416.738565
Enthalpy at 298.15 K (Hartree): -416.737621
Free energy at 298.15 K (Hartree): -416.778907
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1525.8816323411
Atomization energy at 298.15 K (kcal/mol): -1534.41010716
Atomization enthalpy at 298.15 K (kcal/mol): -1542.707031158
Atomization free energy at 298.15 K (kcal/mol): -1423.2638305531