Molecule SMILES: CC12CC(C1)(N2)C#N
Rotational constants A, B, C (GHz): 6.06146, 1.3334, 1.33167
Dipole moment mu (Debye): 4.7453
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 959.778
Zero-point vibrational energy (Hartree): 0.131341
Internal energy at 0 K (Hartree): -342.736903
Internal energy at 298.15 K (Hartree): -342.729696
Enthalpy at 298.15 K (Hartree): -342.728752
Free energy at 298.15 K (Hartree): -342.768072
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1560.216414785
Atomization energy at 298.15 K (kcal/mol): -1569.9145663801
Atomization enthalpy at 298.15 K (kcal/mol): -1578.805113892
Atomization free energy at 298.15 K (kcal/mol): -1452.6582346401