Molecule SMILES: N#CC1=CC2CC2C1
Rotational constants A, B, C (GHz): 5.96773, 1.40733, 1.26004
Dipole moment mu (Debye): 4.732
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 945.0782
Zero-point vibrational energy (Hartree): 0.121085
Internal energy at 0 K (Hartree): -325.546303
Internal energy at 298.15 K (Hartree): -325.539792
Enthalpy at 298.15 K (Hartree): -325.538848
Free energy at 298.15 K (Hartree): -325.576931
Heat capacity at 298.15 K (cal/mol K): 25.231
Atomization energy at 0 K (kcal/mol): -1589.559990643
Atomization energy at 298.15 K (kcal/mol): -1598.806963267
Atomization enthalpy at 298.15 K (kcal/mol): -1607.104514774
Atomization free energy at 298.15 K (kcal/mol): -1488.655915934