Molecule SMILES: N#CCC12CC1CC=C2
Rotational constants A, B, C (GHz): 3.90804, 1.10255, 0.98501
Dipole moment mu (Debye): 4.2085
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1219.6392
Zero-point vibrational energy (Hartree): 0.148918
Internal energy at 0 K (Hartree): -364.828681
Internal energy at 298.15 K (Hartree): -364.820782
Enthalpy at 298.15 K (Hartree): -364.819838
Free energy at 298.15 K (Hartree): -364.861504
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -1862.564056183
Atomization energy at 298.15 K (kcal/mol): -1873.6063320561
Atomization enthalpy at 298.15 K (kcal/mol): -1883.682244069
Atomization free energy at 298.15 K (kcal/mol): -1740.539283552