Molecule SMILES: C1NC11COCC2NC12
Rotational constants A, B, C (GHz): 2.77891, 1.63499, 1.23714
Dipole moment mu (Debye): 3.2039
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1045.303
Zero-point vibrational energy (Hartree): 0.162301
Internal energy at 0 K (Hartree): -419.150018
Internal energy at 298.15 K (Hartree): -419.142604
Enthalpy at 298.15 K (Hartree): -419.141659
Free energy at 298.15 K (Hartree): -419.181775
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1778.583271695
Atomization energy at 298.15 K (kcal/mol): -1790.817187159
Atomization enthalpy at 298.15 K (kcal/mol): -1801.485467668
Atomization free energy at 298.15 K (kcal/mol): -1648.639962993