Molecule SMILES: CC12CC1(CCC2)C#N
Rotational constants A, B, C (GHz): 2.45424, 1.56586, 1.17477
Dipole moment mu (Debye): 4.4293
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1119.4064
Zero-point vibrational energy (Hartree): 0.172435
Internal energy at 0 K (Hartree): -366.046991
Internal energy at 298.15 K (Hartree): -366.038552
Enthalpy at 298.15 K (Hartree): -366.037608
Free energy at 298.15 K (Hartree): -366.07959
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -1999.2129260591
Atomization energy at 298.15 K (kcal/mol): -2011.6934525601
Atomization enthalpy at 298.15 K (kcal/mol): -2022.955356583
Atomization free energy at 298.15 K (kcal/mol): -1863.6766296401