Molecule SMILES: OC1CCN2CC12C#N
Rotational constants A, B, C (GHz): 2.43315, 1.60336, 1.19787
Dipole moment mu (Debye): 5.446
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1058.2093
Zero-point vibrational energy (Hartree): 0.137006
Internal energy at 0 K (Hartree): -417.996253
Internal energy at 298.15 K (Hartree): -417.988127
Enthalpy at 298.15 K (Hartree): -417.987183
Free energy at 298.15 K (Hartree): -418.028905
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1682.4369702241
Atomization energy at 298.15 K (kcal/mol): -1692.4469937921
Atomization enthalpy at 298.15 K (kcal/mol): -1701.9299098
Atomization free energy at 298.15 K (kcal/mol): -1566.4262438491