Molecule SMILES: N#CCCC1CC2CC12
Rotational constants A, B, C (GHz): 4.90252, 0.72819, 0.69715
Dipole moment mu (Debye): 4.4791
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1625.1533
Zero-point vibrational energy (Hartree): 0.171843
Internal energy at 0 K (Hartree): -366.001713
Internal energy at 298.15 K (Hartree): -365.993052
Enthalpy at 298.15 K (Hartree): -365.992107
Free energy at 298.15 K (Hartree): -366.035875
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1970.800573557
Atomization energy at 298.15 K (kcal/mol): -1983.14179306
Atomization enthalpy at 298.15 K (kcal/mol): -1994.403069574
Atomization free energy at 298.15 K (kcal/mol): -1836.245073705