Molecule SMILES: C1NC23COC4C2NC134
Rotational constants A, B, C (GHz): 2.93059, 2.14267, 1.66237
Dipole moment mu (Debye): 1.7502
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 843.1282
Zero-point vibrational energy (Hartree): 0.138415
Internal energy at 0 K (Hartree): -417.845893
Internal energy at 298.15 K (Hartree): -417.839651
Enthalpy at 298.15 K (Hartree): -417.838707
Free energy at 298.15 K (Hartree): -417.87605
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1588.084716984
Atomization energy at 298.15 K (kcal/mol): -1599.276967508
Atomization enthalpy at 298.15 K (kcal/mol): -1608.759883516
Atomization free energy at 298.15 K (kcal/mol): -1470.508355654