Molecule SMILES: N#CC12CC1C1CC1C2
Rotational constants A, B, C (GHz): 3.95074, 1.27409, 1.13952
Dipole moment mu (Debye): 4.4311
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1094.183
Zero-point vibrational energy (Hartree): 0.150114
Internal energy at 0 K (Hartree): -364.812571
Internal energy at 298.15 K (Hartree): -364.805286
Enthalpy at 298.15 K (Hartree): -364.804342
Free energy at 298.15 K (Hartree): -364.844113
Heat capacity at 298.15 K (cal/mol K): 29.413
Atomization energy at 0 K (kcal/mol): -1852.454886193
Atomization energy at 298.15 K (kcal/mol): -1863.8824525921
Atomization enthalpy at 298.15 K (kcal/mol): -1873.958364605
Atomization free energy at 298.15 K (kcal/mol): -1729.626274533