Molecule SMILES: COCCn1nccn1
Rotational constants A, B, C (GHz): 5.69867, 0.73066, 0.70682
Dipole moment mu (Debye): 1.2099
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1621.1463
Zero-point vibrational energy (Hartree): 0.148812
Internal energy at 0 K (Hartree): -435.257035
Internal energy at 298.15 K (Hartree): -435.248174
Enthalpy at 298.15 K (Hartree): -435.24723
Free energy at 298.15 K (Hartree): -435.292743
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1697.133231004
Atomization energy at 298.15 K (kcal/mol): -1707.569960692
Atomization enthalpy at 298.15 K (kcal/mol): -1717.645872705
Atomization free energy at 298.15 K (kcal/mol): -1576.046584328