Molecule SMILES: CC1CC2(O)CC12C#N
Rotational constants A, B, C (GHz): 1.90223, 1.74486, 1.10816
Dipole moment mu (Debye): 4.1843
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1141.3087
Zero-point vibrational energy (Hartree): 0.146698
Internal energy at 0 K (Hartree): -401.939771
Internal energy at 298.15 K (Hartree): -401.930878
Enthalpy at 298.15 K (Hartree): -401.929934
Free energy at 298.15 K (Hartree): -401.973073
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1795.5981782301
Atomization energy at 298.15 K (kcal/mol): -1806.016082648
Atomization enthalpy at 298.15 K (kcal/mol): -1816.091994661
Atomization free energy at 298.15 K (kcal/mol): -1673.617958738