Molecule SMILES: CC1(O)C2NC1C1NC21
Rotational constants A, B, C (GHz): 2.85631, 1.87466, 1.46706
Dipole moment mu (Debye): 4.0557
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 943.6117
Zero-point vibrational energy (Hartree): 0.161506
Internal energy at 0 K (Hartree): -419.134972
Internal energy at 298.15 K (Hartree): -419.127865
Enthalpy at 298.15 K (Hartree): -419.126921
Free energy at 298.15 K (Hartree): -419.165911
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1769.141771281
Atomization energy at 298.15 K (kcal/mol): -1781.5683320081
Atomization enthalpy at 298.15 K (kcal/mol): -1792.237240026
Atomization free energy at 298.15 K (kcal/mol): -1638.685160217