Molecule SMILES: N#CC1=CC2CC2CC1
Rotational constants A, B, C (GHz): 3.7926, 1.16481, 0.98491
Dipole moment mu (Debye): 5.0867
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1200.7951
Zero-point vibrational energy (Hartree): 0.150688
Internal energy at 0 K (Hartree): -364.841154
Internal energy at 298.15 K (Hartree): -364.833622
Enthalpy at 298.15 K (Hartree): -364.832677
Free energy at 298.15 K (Hartree): -364.873113
Heat capacity at 298.15 K (cal/mol K): 29.709
Atomization energy at 0 K (kcal/mol): -1870.39097594
Atomization energy at 298.15 K (kcal/mol): -1881.663547616
Atomization enthalpy at 298.15 K (kcal/mol): -1891.73883212
Atomization free energy at 298.15 K (kcal/mol): -1747.824035533