Molecule SMILES: Cc1nc(no1)CNC
Rotational constants A, B, C (GHz): 4.90898, 0.89182, 0.82165
Dipole moment mu (Debye): 1.9299
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1444.0898
Zero-point vibrational energy (Hartree): 0.147633
Internal energy at 0 K (Hartree): -435.26912
Internal energy at 298.15 K (Hartree): -435.259876
Enthalpy at 298.15 K (Hartree): -435.258931
Free energy at 298.15 K (Hartree): -435.304285
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1704.716677269
Atomization energy at 298.15 K (kcal/mol): -1714.91307101
Atomization enthalpy at 298.15 K (kcal/mol): -1724.988355514
Atomization free energy at 298.15 K (kcal/mol): -1583.289293206