Molecule SMILES: C1NC2COC1C1NC21
Rotational constants A, B, C (GHz): 2.53943, 1.9536, 1.91777
Dipole moment mu (Debye): 2.4125
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 869.8392
Zero-point vibrational energy (Hartree): 0.164822
Internal energy at 0 K (Hartree): -419.172066
Internal energy at 298.15 K (Hartree): -419.165567
Enthalpy at 298.15 K (Hartree): -419.164622
Free energy at 298.15 K (Hartree): -419.202506
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1792.418590127
Atomization energy at 298.15 K (kcal/mol): -1805.226676326
Atomization enthalpy at 298.15 K (kcal/mol): -1815.894956835
Atomization free energy at 298.15 K (kcal/mol): -1661.648852072