Molecule SMILES: N#CC1C2CC2C11CN1
Rotational constants A, B, C (GHz): 2.23563, 1.76987, 1.2144
Dipole moment mu (Debye): 2.829
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1044.0934
Zero-point vibrational energy (Hartree): 0.137143
Internal energy at 0 K (Hartree): -380.823695
Internal energy at 298.15 K (Hartree): -380.816045
Enthalpy at 298.15 K (Hartree): -380.8151
Free energy at 298.15 K (Hartree): -380.855935
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1710.831124965
Atomization energy at 298.15 K (kcal/mol): -1721.140470326
Atomization enthalpy at 298.15 K (kcal/mol): -1730.622758825
Atomization free energy at 298.15 K (kcal/mol): -1594.817888554