Molecule SMILES: N#CC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.39985, 1.72098, 1.48564
Dipole moment mu (Debye): 4.5041
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 857.5247
Zero-point vibrational energy (Hartree): 0.120772
Internal energy at 0 K (Hartree): -325.542105
Internal energy at 298.15 K (Hartree): -325.535581
Enthalpy at 298.15 K (Hartree): -325.534637
Free energy at 298.15 K (Hartree): -325.572614
Heat capacity at 298.15 K (cal/mol K): 25.5
Atomization energy at 0 K (kcal/mol): -1586.925707861
Atomization energy at 298.15 K (kcal/mol): -1596.164522868
Atomization enthalpy at 298.15 K (kcal/mol): -1604.462074375
Atomization free energy at 298.15 K (kcal/mol): -1485.946959581