Molecule SMILES: CC12CC(C)(N1)C2C#N
Rotational constants A, B, C (GHz): 2.00527, 1.82534, 1.14516
Dipole moment mu (Debye): 5.3436
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1127.1097
Zero-point vibrational energy (Hartree): 0.158814
Internal energy at 0 K (Hartree): -382.034589
Internal energy at 298.15 K (Hartree): -382.025789
Enthalpy at 298.15 K (Hartree): -382.024845
Free energy at 298.15 K (Hartree): -382.067622
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1842.826388097
Atomization energy at 298.15 K (kcal/mol): -1854.191203596
Atomization enthalpy at 298.15 K (kcal/mol): -1864.860111614
Atomization free energy at 298.15 K (kcal/mol): -1713.939804551