Molecule SMILES: N#CC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.42137, 1.74499, 1.4912
Dipole moment mu (Debye): 4.2746
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 848.836
Zero-point vibrational energy (Hartree): 0.120789
Internal energy at 0 K (Hartree): -325.542333
Internal energy at 298.15 K (Hartree): -325.535824
Enthalpy at 298.15 K (Hartree): -325.53488
Free energy at 298.15 K (Hartree): -325.572817
Heat capacity at 298.15 K (cal/mol K): 25.457
Atomization energy at 0 K (kcal/mol): -1587.068779913
Atomization energy at 298.15 K (kcal/mol): -1596.317007555
Atomization enthalpy at 298.15 K (kcal/mol): -1604.614559062
Atomization free energy at 298.15 K (kcal/mol): -1486.074343908