Molecule SMILES: OC12CC3C1C3(C2)C#N
Rotational constants A, B, C (GHz): 4.19543, 1.21778, 1.1049
Dipole moment mu (Debye): 4.6761
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1084.8879
Zero-point vibrational energy (Hartree): 0.124481
Internal energy at 0 K (Hartree): -400.71318
Internal energy at 298.15 K (Hartree): -400.705597
Enthalpy at 298.15 K (Hartree): -400.704653
Free energy at 298.15 K (Hartree): -400.745075
Heat capacity at 298.15 K (cal/mol K): 29.563
Atomization energy at 0 K (kcal/mol): -1653.7529063251
Atomization energy at 298.15 K (kcal/mol): -1663.2157420451
Atomization enthalpy at 298.15 K (kcal/mol): -1672.105662048
Atomization free energy at 298.15 K (kcal/mol): -1544.260743442