Molecule SMILES: N#CC1=CCC2CC1N2
Rotational constants A, B, C (GHz): 3.58436, 1.31423, 1.13021
Dipole moment mu (Debye): 5.1068
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1087.2036
Zero-point vibrational energy (Hartree): 0.139456
Internal energy at 0 K (Hartree): -380.867678
Internal energy at 298.15 K (Hartree): -380.86066
Enthalpy at 298.15 K (Hartree): -380.859716
Free energy at 298.15 K (Hartree): -380.899094
Heat capacity at 298.15 K (cal/mol K): 28.003
Atomization energy at 0 K (kcal/mol): -1738.430853312
Atomization energy at 298.15 K (kcal/mol): -1749.1367843611
Atomization enthalpy at 298.15 K (kcal/mol): -1758.619700369
Atomization free energy at 298.15 K (kcal/mol): -1621.900549485