Molecule SMILES: OC1CC2(CC#N)NC12
Rotational constants A, B, C (GHz): 4.37362, 0.92987, 0.89937
Dipole moment mu (Debye): 4.0875
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1300.6111
Zero-point vibrational energy (Hartree): 0.136398
Internal energy at 0 K (Hartree): -417.973313
Internal energy at 298.15 K (Hartree): -417.965041
Enthalpy at 298.15 K (Hartree): -417.964097
Free energy at 298.15 K (Hartree): -418.006739
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1668.0419137641
Atomization energy at 298.15 K (kcal/mol): -1677.9603210181
Atomization enthalpy at 298.15 K (kcal/mol): -1687.443237026
Atomization free energy at 298.15 K (kcal/mol): -1552.516879355