Molecule SMILES: NC1=CN2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.87754, 1.26081, 1.13964
Dipole moment mu (Debye): 2.0038
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1084.4244
Zero-point vibrational energy (Hartree): 0.138532
Internal energy at 0 K (Hartree): -380.831139
Internal energy at 298.15 K (Hartree): -380.824005
Enthalpy at 298.15 K (Hartree): -380.823061
Free energy at 298.15 K (Hartree): -380.862335
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1715.502301961
Atomization energy at 298.15 K (kcal/mol): -1726.135441966
Atomization enthalpy at 298.15 K (kcal/mol): -1735.618357974
Atomization free energy at 298.15 K (kcal/mol): -1598.833946154