Molecule SMILES: O=CC1=NC2(CC2)CN1
Rotational constants A, B, C (GHz): 4.68461, 1.03488, 0.91666
Dipole moment mu (Debye): 2.6867
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1261.4819
Zero-point vibrational energy (Hartree): 0.136673
Internal energy at 0 K (Hartree): -418.016972
Internal energy at 298.15 K (Hartree): -418.008989
Enthalpy at 298.15 K (Hartree): -418.008045
Free energy at 298.15 K (Hartree): -418.049715
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1695.4383291951
Atomization energy at 298.15 K (kcal/mol): -1705.5380865501
Atomization enthalpy at 298.15 K (kcal/mol): -1715.021002558
Atomization free energy at 298.15 K (kcal/mol): -1579.484706139