Molecule SMILES: N#CCC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.53019, 1.14662, 1.0745
Dipole moment mu (Debye): 3.9756
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.3038
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1193.6031
Zero-point vibrational energy (Hartree): 0.173585
Internal energy at 0 K (Hartree): -366.028292
Internal energy at 298.15 K (Hartree): -366.020486
Enthalpy at 298.15 K (Hartree): -366.019542
Free energy at 298.15 K (Hartree): -366.06086
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1987.479135268
Atomization energy at 298.15 K (kcal/mol): -2000.3568749661
Atomization enthalpy at 298.15 K (kcal/mol): -2011.618778989
Atomization free energy at 298.15 K (kcal/mol): -1851.92338607