Molecule SMILES: Cn1nc(nn1)COC
Rotational constants A, B, C (GHz): 4.51413, 0.94679, 0.87094
Dipole moment mu (Debye): 2.2111
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1365.3486
Zero-point vibrational energy (Hartree): 0.136181
Internal energy at 0 K (Hartree): -451.300196
Internal energy at 298.15 K (Hartree): -451.291188
Enthalpy at 298.15 K (Hartree): -451.290244
Free energy at 298.15 K (Hartree): -451.335384
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1575.612975609
Atomization energy at 298.15 K (kcal/mol): -1585.068281221
Atomization enthalpy at 298.15 K (kcal/mol): -1594.551197229
Atomization free energy at 298.15 K (kcal/mol): -1460.57739822