Molecule SMILES: OC12CC1(NCC2)C#N
Rotational constants A, B, C (GHz): 2.51762, 1.62882, 1.21989
Dipole moment mu (Debye): 3.4576
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1039.538
Zero-point vibrational energy (Hartree): 0.136819
Internal energy at 0 K (Hartree): -417.999585
Internal energy at 298.15 K (Hartree): -417.991308
Enthalpy at 298.15 K (Hartree): -417.990364
Free energy at 298.15 K (Hartree): -418.032349
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1684.5278302121
Atomization energy at 298.15 K (kcal/mol): -1694.443099921
Atomization enthalpy at 298.15 K (kcal/mol): -1703.926015929
Atomization free energy at 298.15 K (kcal/mol): -1568.587384845