Molecule SMILES: O=CC1CC(CN1)C#N
Rotational constants A, B, C (GHz): 3.89845, 0.96083, 0.89502
Dipole moment mu (Debye): 2.9115
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1292.4519
Zero-point vibrational energy (Hartree): 0.137394
Internal energy at 0 K (Hartree): -418.032679
Internal energy at 298.15 K (Hartree): -418.024336
Enthalpy at 298.15 K (Hartree): -418.023392
Free energy at 298.15 K (Hartree): -418.066456
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1705.294613058
Atomization energy at 298.15 K (kcal/mol): -1715.1684671731
Atomization enthalpy at 298.15 K (kcal/mol): -1724.651383181
Atomization free energy at 298.15 K (kcal/mol): -1589.9898343081