Molecule SMILES: N#CC1CC=CC11CC1
Rotational constants A, B, C (GHz): 2.24326, 1.77258, 1.11494
Dipole moment mu (Debye): 3.8721
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1096.3874
Zero-point vibrational energy (Hartree): 0.148964
Internal energy at 0 K (Hartree): -364.828765
Internal energy at 298.15 K (Hartree): -364.820849
Enthalpy at 298.15 K (Hartree): -364.819904
Free energy at 298.15 K (Hartree): -364.861391
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1862.616766939
Atomization energy at 298.15 K (kcal/mol): -1873.6483751591
Atomization enthalpy at 298.15 K (kcal/mol): -1883.723659663
Atomization free energy at 298.15 K (kcal/mol): -1740.468375035