Molecule SMILES: CC1C2CCC(C#N)N12
Rotational constants A, B, C (GHz): 2.53436, 1.54174, 1.26756
Dipole moment mu (Debye): 4.3607
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1067.0142
Zero-point vibrational energy (Hartree): 0.161099
Internal energy at 0 K (Hartree): -382.067792
Internal energy at 298.15 K (Hartree): -382.059501
Enthalpy at 298.15 K (Hartree): -382.058557
Free energy at 298.15 K (Hartree): -382.100675
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1863.6615694241
Atomization energy at 298.15 K (kcal/mol): -1875.3457870041
Atomization enthalpy at 298.15 K (kcal/mol): -1886.014695022
Atomization free energy at 298.15 K (kcal/mol): -1734.6808595281