Molecule SMILES: CC1NC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.48902, 1.39219, 1.2579
Dipole moment mu (Debye): 4.0089
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 975.81
Zero-point vibrational energy (Hartree): 0.131223
Internal energy at 0 K (Hartree): -342.755136
Internal energy at 298.15 K (Hartree): -342.747727
Enthalpy at 298.15 K (Hartree): -342.746783
Free energy at 298.15 K (Hartree): -342.786636
Heat capacity at 298.15 K (cal/mol K): 28.062
Atomization energy at 0 K (kcal/mol): -1571.657786382
Atomization energy at 298.15 K (kcal/mol): -1581.229181159
Atomization enthalpy at 298.15 K (kcal/mol): -1590.119728671
Atomization free energy at 298.15 K (kcal/mol): -1464.307311716