Molecule SMILES: c1nc(nnn1)C2CC2
Rotational constants A, B, C (GHz): 4.62039, 1.20979, 1.03613
Dipole moment mu (Debye): 3.2744
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1121.0006
Zero-point vibrational energy (Hartree): 0.113895
Internal energy at 0 K (Hartree): -412.956821
Internal energy at 298.15 K (Hartree): -412.949628
Enthalpy at 298.15 K (Hartree): -412.948684
Free energy at 298.15 K (Hartree): -412.989059
Heat capacity at 298.15 K (cal/mol K): 26.545
Atomization energy at 0 K (kcal/mol): -1497.160545411
Atomization energy at 298.15 K (kcal/mol): -1505.9783018791
Atomization enthalpy at 298.15 K (kcal/mol): -1514.2752258771
Atomization free energy at 298.15 K (kcal/mol): -1393.900801916