Molecule SMILES: O=CC1N2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.60351, 1.45192, 1.11765
Dipole moment mu (Debye): 2.1782
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1072.543
Zero-point vibrational energy (Hartree): 0.112797
Internal energy at 0 K (Hartree): -416.73614
Internal energy at 298.15 K (Hartree): -416.72854
Enthalpy at 298.15 K (Hartree): -416.727596
Free energy at 298.15 K (Hartree): -416.768689
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1519.556341621
Atomization energy at 298.15 K (kcal/mol): -1528.1193294351
Atomization enthalpy at 298.15 K (kcal/mol): -1536.416253433
Atomization free energy at 298.15 K (kcal/mol): -1416.851943591