Molecule SMILES: N#CC1CC=CC11CN1
Rotational constants A, B, C (GHz): 2.28284, 1.77731, 1.11692
Dipole moment mu (Debye): 2.8905
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1074.026
Zero-point vibrational energy (Hartree): 0.137775
Internal energy at 0 K (Hartree): -380.869448
Internal energy at 298.15 K (Hartree): -380.861709
Enthalpy at 298.15 K (Hartree): -380.860765
Free energy at 298.15 K (Hartree): -380.901908
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1739.541544242
Atomization energy at 298.15 K (kcal/mol): -1749.7950413021
Atomization enthalpy at 298.15 K (kcal/mol): -1759.27795731
Atomization free energy at 298.15 K (kcal/mol): -1623.666359811