Molecule SMILES: N#CC1=CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.84729, 1.31225, 1.23727
Dipole moment mu (Debye): 4.5928
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1031.3784
Zero-point vibrational energy (Hartree): 0.127495
Internal energy at 0 K (Hartree): -363.623057
Internal energy at 298.15 K (Hartree): -363.616469
Enthalpy at 298.15 K (Hartree): -363.615525
Free energy at 298.15 K (Hartree): -363.654009
Heat capacity at 298.15 K (cal/mol K): 26.858
Atomization energy at 0 K (kcal/mol): -1733.875765481
Atomization energy at 298.15 K (kcal/mol): -1743.963600165
Atomization enthalpy at 298.15 K (kcal/mol): -1752.853520168
Atomization free energy at 298.15 K (kcal/mol): -1624.047885283