Molecule SMILES: CC(O)C1=CNN=C1O
Rotational constants A, B, C (GHz): 2.61652, 1.41864, 0.96241
Dipole moment mu (Debye): 1.9491
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1183.7101
Zero-point vibrational energy (Hartree): 0.136555
Internal energy at 0 K (Hartree): -455.165262
Internal energy at 298.15 K (Hartree): -455.156463
Enthalpy at 298.15 K (Hartree): -455.155519
Free energy at 298.15 K (Hartree): -455.198869
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1651.815786042
Atomization energy at 298.15 K (kcal/mol): -1661.402868544
Atomization enthalpy at 298.15 K (kcal/mol): -1670.885784552
Atomization free energy at 298.15 K (kcal/mol): -1536.14830709