Molecule SMILES: C1COCc2c1nn[nH]2
Rotational constants A, B, C (GHz): 3.59595, 1.54507, 1.12197
Dipole moment mu (Debye): 3.6199
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1024.3426
Zero-point vibrational energy (Hartree): 0.128339
Internal energy at 0 K (Hartree): -434.068631
Internal energy at 298.15 K (Hartree): -434.061895
Enthalpy at 298.15 K (Hartree): -434.060951
Free energy at 298.15 K (Hartree): -434.099829
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1579.2506452821
Atomization energy at 298.15 K (kcal/mol): -1589.243726107
Atomization enthalpy at 298.15 K (kcal/mol): -1598.13364611
Atomization free energy at 298.15 K (kcal/mol): -1468.7048947881