Molecule SMILES: C1COc2n1nc(n2)O
Rotational constants A, B, C (GHz): 4.97468, 1.32223, 1.06179
Dipole moment mu (Debye): 3.731
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1048.3376
Zero-point vibrational energy (Hartree): 0.104537
Internal energy at 0 K (Hartree): -470.024527
Internal energy at 298.15 K (Hartree): -470.017723
Enthalpy at 298.15 K (Hartree): -470.016778
Free energy at 298.15 K (Hartree): -470.055989
Heat capacity at 298.15 K (cal/mol K): 25.412
Atomization energy at 0 K (kcal/mol): -1415.241755497
Atomization energy at 298.15 K (kcal/mol): -1423.414432713
Atomization enthalpy at 298.15 K (kcal/mol): -1431.117733197
Atomization free energy at 298.15 K (kcal/mol): -1317.976605479