Molecule SMILES: c1cn2c(nc1=O)CC2
Rotational constants A, B, C (GHz): 4.058, 1.42173, 1.06717
Dipole moment mu (Debye): 7.7111
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1061.3961
Zero-point vibrational energy (Hartree): 0.115379
Internal energy at 0 K (Hartree): -416.849075
Internal energy at 298.15 K (Hartree): -416.842165
Enthalpy at 298.15 K (Hartree): -416.84122
Free energy at 298.15 K (Hartree): -416.880727
Heat capacity at 298.15 K (cal/mol K): 26.22
Atomization energy at 0 K (kcal/mol): -1590.4240705361
Atomization energy at 298.15 K (kcal/mol): -1599.42003956
Atomization enthalpy at 298.15 K (kcal/mol): -1607.716336049
Atomization free energy at 298.15 K (kcal/mol): -1487.156796933