Molecule SMILES: CC12C(C#N)C1N1CC21
Rotational constants A, B, C (GHz): 2.43431, 1.6693, 1.23639
Dipole moment mu (Debye): 3.8009
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1044.6578
Zero-point vibrational energy (Hartree): 0.135873
Internal energy at 0 K (Hartree): -380.793827
Internal energy at 298.15 K (Hartree): -380.785953
Enthalpy at 298.15 K (Hartree): -380.785009
Free energy at 298.15 K (Hartree): -380.825977
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1692.0886861531
Atomization energy at 298.15 K (kcal/mol): -1702.2574694981
Atomization enthalpy at 298.15 K (kcal/mol): -1711.740385506
Atomization free energy at 298.15 K (kcal/mol): -1576.0189739321