Molecule SMILES: N#CCC1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.85333, 1.09172, 1.01611
Dipole moment mu (Debye): 3.899
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1211.809
Zero-point vibrational energy (Hartree): 0.149568
Internal energy at 0 K (Hartree): -364.796947
Internal energy at 298.15 K (Hartree): -364.789393
Enthalpy at 298.15 K (Hartree): -364.788449
Free energy at 298.15 K (Hartree): -364.829706
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1842.650685577
Atomization energy at 298.15 K (kcal/mol): -1853.9094520551
Atomization enthalpy at 298.15 K (kcal/mol): -1863.985364068
Atomization free energy at 298.15 K (kcal/mol): -1720.58575237