Molecule SMILES: CCNc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.32225, 1.02328, 0.80204
Dipole moment mu (Debye): 2.0144
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1425.0989
Zero-point vibrational energy (Hartree): 0.148877
Internal energy at 0 K (Hartree): -435.290115
Internal energy at 298.15 K (Hartree): -435.281059
Enthalpy at 298.15 K (Hartree): -435.280115
Free energy at 298.15 K (Hartree): -435.324579
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -1717.891228724
Atomization energy at 298.15 K (kcal/mol): -1728.2055941571
Atomization enthalpy at 298.15 K (kcal/mol): -1738.2815061701
Atomization free energy at 298.15 K (kcal/mol): -1596.0239608521