Molecule SMILES: C1c2c(nn[nH]2)OCO1
Rotational constants A, B, C (GHz): 3.74219, 1.63428, 1.17409
Dipole moment mu (Debye): 5.0982
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 957.5954
Zero-point vibrational energy (Hartree): 0.104708
Internal energy at 0 K (Hartree): -469.987604
Internal energy at 298.15 K (Hartree): -469.981232
Enthalpy at 298.15 K (Hartree): -469.980288
Free energy at 298.15 K (Hartree): -470.018477
Heat capacity at 298.15 K (cal/mol K): 24.54
Atomization energy at 0 K (kcal/mol): -1392.0722406901
Atomization energy at 298.15 K (kcal/mol): -1400.516001794
Atomization enthalpy at 298.15 K (kcal/mol): -1408.219929787
Atomization free energy at 298.15 K (kcal/mol): -1294.437487871