Molecule SMILES: CCC1CC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.30747, 1.4578, 1.09584
Dipole moment mu (Debye): 3.0891
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1174.6348
Zero-point vibrational energy (Hartree): 0.159667
Internal energy at 0 K (Hartree): -382.038664
Internal energy at 298.15 K (Hartree): -382.029993
Enthalpy at 298.15 K (Hartree): -382.029049
Free energy at 298.15 K (Hartree): -382.072175
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1845.383487272
Atomization energy at 298.15 K (kcal/mol): -1856.8292514321
Atomization enthalpy at 298.15 K (kcal/mol): -1867.49815945
Atomization free energy at 298.15 K (kcal/mol): -1716.7968530281