Molecule SMILES: N#CC1=CC2C3CC1C23
Rotational constants A, B, C (GHz): 4.23326, 1.32785, 1.17042
Dipole moment mu (Debye): 5.0157
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1037.4077
Zero-point vibrational energy (Hartree): 0.127111
Internal energy at 0 K (Hartree): -363.604535
Internal energy at 298.15 K (Hartree): -363.597956
Enthalpy at 298.15 K (Hartree): -363.597011
Free energy at 298.15 K (Hartree): -363.635503
Heat capacity at 298.15 K (cal/mol K): 26.629
Atomization energy at 0 K (kcal/mol): -1722.253043783
Atomization energy at 298.15 K (kcal/mol): -1732.3465260481
Atomization enthalpy at 298.15 K (kcal/mol): -1741.235818542
Atomization free energy at 298.15 K (kcal/mol): -1612.4352037291